(2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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

C79H70F2N12O11 — CID 157054308

IUPAC(2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NCC[C@H](O)CO)nc(-c3ccnc4ccc(F)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccc(F)cc34)c12.NCC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN6O5.C26H18FN5O4.C23H25NO2/c1-14-25(15(2)42-37-14)21-11-23-20(12-24(21)41-3)26-27(18-7-9-32-22-5-4-16(31)10-19(18)22)35-29(36-28(26)34-23)30(40)33-8-6-17(39)13-38;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;24-17-16-22(25)18-26-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h4-5,7,9-12,17,38-39H,6,8,13H2,1-3H3,(H,33,40)(H,34,35,36);4-10H,1-3H3,(H,33,34)(H,29,30,31);1-15,22,25H,16-18,24H2/t17-;;22-/m0.0/s1
InChIKeyAAOLNIRBXHOKMY-GPEONELDSA-N
MW1401.50 g/mol
LogP13.37
Rot. Bonds20

About (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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

(2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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 (PubChem CID 157054308) has the molecular formula C79H70F2N12O11 and a molecular weight of 1401.50 g/mol. Its IUPAC name is (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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.

Molecular Properties

Compound Name(2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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
PubChem CID157054308
Molecular FormulaC79H70F2N12O11
Molecular Weight1401.50 g/mol
Exact Mass1400.53
IUPAC Name(2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NCC[C@H](O)CO)nc(-c3ccnc4ccc(F)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccc(F)cc34)c12.NCC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27FN6O5.C26H18FN5O4.C23H25NO2/c1-14-25(15(2)42-37-14)21-11-23-20(12-24(21)41-3)26-27(18-7-9-32-22-5-4-16(31)10-19(18)22)35-29(36-28(26)34-23)30(40)33-8-6-17(39)13-38;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;24-17-16-22(25)18-26-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h4-5,7,9-12,17,38-39H,6,8,13H2,1-3H3,(H,33,40)(H,34,35,36);4-10H,1-3H3,(H,33,34)(H,29,30,31);1-15,22,25H,16-18,24H2/t17-;;22-/m0.0/s1
InChIKeyAAOLNIRBXHOKMY-GPEONELDSA-N
XLogP13.37
TPSA341.78 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.50
LogP ≤ 513.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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 with MolForge

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Launch Full Analysis

Related Compounds

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
IBETx2-PEG3
CID 122172660
2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol
CID 90395771
4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine
CID 90395808

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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?
The IUPAC name of (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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 (CID 157054308) is (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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.
What is the SMILES notation for (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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?
The canonical SMILES for (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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 is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NCC[C@H](O)CO)nc(-c3ccnc4ccc(F)cc34)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)O)nc(-c3ccnc4ccc(F)cc34)c12.NCC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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?
The InChIKey is AAOLNIRBXHOKMY-GPEONELDSA-N. The full InChI is InChI=1S/C30H27FN6O5.C26H18FN5O4.C23H25NO2/c1-14-25(15(2)42-37-14)21-11-23-20(12-24(21)41-3)26-27(18-7-9-32-22-5-4-16(31)10-19(18)22)35-29(36-28(26)34-23)30(40)33-8-6-17(39)13-38;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;24-17-16-22(25)18-26-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h4-5,7,9-12,17,38-39H,6,8,13H2,1-3H3,(H,33,40)(H,34,35,36);4-10H,1-3H3,(H,33,34)(H,29,30,31);1-15,22,25H,16-18,24H2/t17-;;22-/m0.0/s1.
What are the key properties of (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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?
(2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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 has a molecular weight of 1401.50 g/mol, XLogP of 13.37, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-1-trityloxybutan-2-ol;N-[(3S)-3,4-dihydroxybutyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-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 is sourced from PubChem (CID 157054308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).