8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C164H155N35O14 — CID 158427099

IUPAC8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCN(CC)Cc1nc(-c2ccnc3ccccc23)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(NCCN(C)C)nc4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ncccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCCC3)nc(-c3ccnc4ccccc34)c12
InChIInChI=1S/C30H31N7O2.C30H28N6O2.C30H30N6O2.C25H20N6O2.C25H25N5O2.C24H21N5O4/c1-16-27(17(2)39-36-16)22-13-24-21(14-25(22)38-6)28-29(32-18(3)33-30(28)35-24)20-15-26(31-11-12-37(4)5)34-23-10-8-7-9-19(20)23;1-17-27(18(2)38-35-17)22-14-24-21(15-25(22)37-3)28-29(20-10-11-31-23-9-5-4-8-19(20)23)33-26(34-30(28)32-24)16-36-12-6-7-13-36;1-6-36(7-2)16-26-33-29(20-12-13-31-23-11-9-8-10-19(20)23)28-21-15-25(37-5)22(14-24(21)32-30(28)34-26)27-17(3)35-38-18(27)4;1-12-21(13(2)33-31-12)18-10-19-17(11-20(18)32-4)22-23(28-14(3)29-25(22)30-19)15-7-9-27-24-16(15)6-5-8-26-24;1-13-22(14(2)32-29-13)19-11-20-18(12-21(19)31-6)23-24(26-15(3)27-25(23)28-20)16-8-7-9-17(10-16)30(4)5;1-11-19(12(2)33-29-11)16-9-17-15(10-18(16)30-4)20-21(26-13(3)27-23(20)28-17)14-5-6-25-24-22(14)31-7-8-32-24/h7-10,13-15H,11-12H2,1-6H3,(H,31,34)(H,32,33,35);4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,32,33,34);8-15H,6-7,16H2,1-5H3,(H,32,33,34);5-11H,1-4H3,(H,28,29,30);7-12H,1-6H3,(H,26,27,28);5-6,9-10H,7-8H2,1-4H3,(H,26,27,28)
InChIKeyHBEMGPZZHRECTI-UHFFFAOYSA-N
MW2840.27 g/mol
LogP33.82
Rot. Bonds29

About 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 158427099) has the molecular formula C164H155N35O14 and a molecular weight of 2840.27 g/mol. Its IUPAC name is 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID158427099
Molecular FormulaC164H155N35O14
Molecular Weight2840.27 g/mol
Exact Mass2838.25
IUPAC Name8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCN(CC)Cc1nc(-c2ccnc3ccccc23)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(NCCN(C)C)nc4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ncccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCCC3)nc(-c3ccnc4ccccc34)c12
InChIInChI=1S/C30H31N7O2.C30H28N6O2.C30H30N6O2.C25H20N6O2.C25H25N5O2.C24H21N5O4/c1-16-27(17(2)39-36-16)22-13-24-21(14-25(22)38-6)28-29(32-18(3)33-30(28)35-24)20-15-26(31-11-12-37(4)5)34-23-10-8-7-9-19(20)23;1-17-27(18(2)38-35-17)22-14-24-21(15-25(22)37-3)28-29(20-10-11-31-23-9-5-4-8-19(20)23)33-26(34-30(28)32-24)16-36-12-6-7-13-36;1-6-36(7-2)16-26-33-29(20-12-13-31-23-11-9-8-10-19(20)23)28-21-15-25(37-5)22(14-24(21)32-30(28)34-26)27-17(3)35-38-18(27)4;1-12-21(13(2)33-31-12)18-10-19-17(11-20(18)32-4)22-23(28-14(3)29-25(22)30-19)15-7-9-27-24-16(15)6-5-8-26-24;1-13-22(14(2)32-29-13)19-11-20-18(12-21(19)31-6)23-24(26-15(3)27-25(23)28-20)16-8-7-9-17(10-16)30(4)5;1-11-19(12(2)33-29-11)16-9-17-15(10-18(16)30-4)20-21(26-13(3)27-23(20)28-17)14-5-6-25-24-22(14)31-7-8-32-24/h7-10,13-15H,11-12H2,1-6H3,(H,31,34)(H,32,33,35);4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,32,33,34);8-15H,6-7,16H2,1-5H3,(H,32,33,34);5-11H,1-4H3,(H,28,29,30);7-12H,1-6H3,(H,26,27,28);5-6,9-10H,7-8H2,1-4H3,(H,26,27,28)
InChIKeyHBEMGPZZHRECTI-UHFFFAOYSA-N
XLogP33.82
TPSA581.77 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds29
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002840.27
LogP ≤ 533.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Analyze 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Launch Full Analysis

Related Compounds

4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CID 90395752
4-(2-(Methoxymethyl)-1-((R)-1-phenylethyl)-8-((S)-pyrrolidin-3-ylmethoxy)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole
CID 146018691
4-(6-methoxy-2-methyl-4-quinolin-3-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 90395722
IBETx2-PEG2 (31)
CID 123131629
IBETx2-PEG1 (30)
CID 123131633
IBETx2-PEG3 (32)
CID 123131634
IBETx2-PEG4 (33)
CID 123131635
IBETx2-PEG7 (34)
CID 123131636
IBETx2-PEG1
CID 122172636
IBETx2-PEG4
CID 122172637
IBETx2-PEG7
CID 122172642
IBETx2-PEG2
CID 122172643

Frequently Asked Questions

What is the IUPAC name of 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 158427099) is 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is CCN(CC)Cc1nc(-c2ccnc3ccccc23)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(NCCN(C)C)nc4ccccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc(N(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4c3OCCO4)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ncccc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCCC3)nc(-c3ccnc4ccccc34)c12.
What is the InChIKey of 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is HBEMGPZZHRECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2.C30H28N6O2.C30H30N6O2.C25H20N6O2.C25H25N5O2.C24H21N5O4/c1-16-27(17(2)39-36-16)22-13-24-21(14-25(22)38-6)28-29(32-18(3)33-30(28)35-24)20-15-26(31-11-12-37(4)5)34-23-10-8-7-9-19(20)23;1-17-27(18(2)38-35-17)22-14-24-21(15-25(22)37-3)28-29(20-10-11-31-23-9-5-4-8-19(20)23)33-26(34-30(28)32-24)16-36-12-6-7-13-36;1-6-36(7-2)16-26-33-29(20-12-13-31-23-11-9-8-10-19(20)23)28-21-15-25(37-5)22(14-24(21)32-30(28)34-26)27-17(3)35-38-18(27)4;1-12-21(13(2)33-31-12)18-10-19-17(11-20(18)32-4)22-23(28-14(3)29-25(22)30-19)15-7-9-27-24-16(15)6-5-8-26-24;1-13-22(14(2)32-29-13)19-11-20-18(12-21(19)31-6)23-24(26-15(3)27-25(23)28-20)16-8-7-9-17(10-16)30(4)5;1-11-19(12(2)33-29-11)16-9-17-15(10-18(16)30-4)20-21(26-13(3)27-23(20)28-17)14-5-6-25-24-22(14)31-7-8-32-24/h7-10,13-15H,11-12H2,1-6H3,(H,31,34)(H,32,33,35);4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,32,33,34);8-15H,6-7,16H2,1-5H3,(H,32,33,34);5-11H,1-4H3,(H,28,29,30);7-12H,1-6H3,(H,26,27,28);5-6,9-10H,7-8H2,1-4H3,(H,26,27,28).
What are the key properties of 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 2840.27 g/mol, XLogP of 33.82, 29 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-dimethylaniline;N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]quinolin-2-yl]-N',N'-dimethylethane-1,2-diamine;N-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]methyl]-N-ethylethanamine;4-[6-methoxy-2-methyl-4-(1,8-naphthyridin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[6-methoxy-2-(pyrrolidin-1-ylmethyl)-4-quinolin-4-yl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 158427099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).