7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine

C72H74F2N14O9 — CID 158042476

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(C4CCOCC4)CC3)nc(-c3ccnc4ccc(F)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccc(F)cc34)c12.NC1CCN(C2CCOCC2)CC1
InChIInChI=1S/C36H36FN7O4.C26H18FN5O4.C10H20N2O/c1-19-31(20(2)48-43-19)27-17-29-26(18-30(27)46-3)32-33(24-6-11-38-28-5-4-21(37)16-25(24)28)41-35(42-34(32)40-29)36(45)39-22-7-12-44(13-8-22)23-9-14-47-15-10-23;1-11-21(12(2)36-32-11)17-9-19-16(10-20(17)35-3)22-23(30-25(26(33)34)31-24(22)29-19)14-6-7-28-18-5-4-13(27)8-15(14)18;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10/h4-6,11,16-18,22-23H,7-10,12-15H2,1-3H3,(H,39,45)(H,40,41,42);4-10H,1-3H3,(H,33,34)(H,29,30,31);9-10H,1-8,11H2
InChIKeyFINCDGHJFGSKEW-UHFFFAOYSA-N
MW1317.47 g/mol
LogP12.15
Rot. Bonds11

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine

7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine (PubChem CID 158042476) has the molecular formula C72H74F2N14O9 and a molecular weight of 1317.47 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine
PubChem CID158042476
Molecular FormulaC72H74F2N14O9
Molecular Weight1317.47 g/mol
Exact Mass1316.57
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(C4CCOCC4)CC3)nc(-c3ccnc4ccc(F)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccc(F)cc34)c12.NC1CCN(C2CCOCC2)CC1
InChIInChI=1S/C36H36FN7O4.C26H18FN5O4.C10H20N2O/c1-19-31(20(2)48-43-19)27-17-29-26(18-30(27)46-3)32-33(24-6-11-38-28-5-4-21(37)16-25(24)28)41-35(42-34(32)40-29)36(45)39-22-7-12-44(13-8-22)23-9-14-47-15-10-23;1-11-21(12(2)36-32-11)17-9-19-16(10-20(17)35-3)22-23(30-25(26(33)34)31-24(22)29-19)14-6-7-28-18-5-4-13(27)8-15(14)18;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10/h4-6,11,16-18,22-23H,7-10,12-15H2,1-3H3,(H,39,45)(H,40,41,42);4-10H,1-3H3,(H,33,34)(H,29,30,31);9-10H,1-8,11H2
InChIKeyFINCDGHJFGSKEW-UHFFFAOYSA-N
XLogP12.15
TPSA296.80 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.47
LogP ≤ 512.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

IBETx2-PEG2 (31)
CID 123131629
IBETx2-PEG0 (29)
CID 123131632
IBETx2-PEG1 (30)
CID 123131633
IBETx2-PEG3 (32)
CID 123131634
IBETx2-PEG4 (33)
CID 123131635
IBETx2-PEG7 (34)
CID 123131636
US9675697, Cpd. No. 212
CID 90387648
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 145970241
US9675697, Cpd. No. 213
CID 90388379
9H-Pyrimido[4,5-b]indole, 7-(3,5-dimethyl-4-isoxazolyl)-4-(6-fluoro-4-quinolinyl)-6-methoxy-2-methyl-
CID 90395731
IBETx2-PEG1
CID 122172636
IBETx2-PEG4
CID 122172637

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine (CID 158042476) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NC3CCN(C4CCOCC4)CC3)nc(-c3ccnc4ccc(F)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccc(F)cc34)c12.NC1CCN(C2CCOCC2)CC1.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine?
The InChIKey is FINCDGHJFGSKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4.C26H18FN5O4.C10H20N2O/c1-19-31(20(2)48-43-19)27-17-29-26(18-30(27)46-3)32-33(24-6-11-38-28-5-4-21(37)16-25(24)28)41-35(42-34(32)40-29)36(45)39-22-7-12-44(13-8-22)23-9-14-47-15-10-23;1-11-21(12(2)36-32-11)17-9-19-16(10-20(17)35-3)22-23(30-25(26(33)34)31-24(22)29-19)14-6-7-28-18-5-4-13(27)8-15(14)18;11-9-1-5-12(6-2-9)10-3-7-13-8-4-10/h4-6,11,16-18,22-23H,7-10,12-15H2,1-3H3,(H,39,45)(H,40,41,42);4-10H,1-3H3,(H,33,34)(H,29,30,31);9-10H,1-8,11H2.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine has a molecular weight of 1317.47 g/mol, XLogP of 12.15, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-9H-pyrimido[4,5-b]indole-2-carboxamide;7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxylic acid;1-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 158042476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).