methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate

C39H38N6O5 — CID 175830005

IUPACmethyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7C[C@H]8CC[C@@H]7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4c3)cc12
InChIInChI=1S/C39H38N6O5/c1-43-36-29(13-25(16-33(36)49-2)38(47)45-19-24-9-11-30(45)35(24)40)42-37(43)32-15-23-7-6-22(14-31(23)44(32)18-20-4-5-20)21-8-10-28-26(12-21)27(39(48)50-3)17-34(46)41-28/h6-8,10,12-17,20,24,30,35H,4-5,9,11,18-19,40H2,1-3H3,(H,41,46)/t24-,30-,35-/m1/s1
InChIKeyQCIGCAIYNGQUKS-KSHJTGTPSA-N
MW670.77 g/mol
LogP5.47
Rot. Bonds7

About methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate

methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate (PubChem CID 175830005) has the molecular formula C39H38N6O5 and a molecular weight of 670.77 g/mol. Its IUPAC name is methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate
PubChem CID175830005
Molecular FormulaC39H38N6O5
Molecular Weight670.77 g/mol
Exact Mass670.29
IUPAC Namemethyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7C[C@H]8CC[C@@H]7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4c3)cc12
InChIInChI=1S/C39H38N6O5/c1-43-36-29(13-25(16-33(36)49-2)38(47)45-19-24-9-11-30(45)35(24)40)42-37(43)32-15-23-7-6-22(14-31(23)44(32)18-20-4-5-20)21-8-10-28-26(12-21)27(39(48)50-3)17-34(46)41-28/h6-8,10,12-17,20,24,30,35H,4-5,9,11,18-19,40H2,1-3H3,(H,41,46)/t24-,30-,35-/m1/s1
InChIKeyQCIGCAIYNGQUKS-KSHJTGTPSA-N
XLogP5.47
TPSA137.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate with MolForge

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Related Compounds

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-hydroxy-1H-quinolin-2-one
CID 166493601
6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-quinazoline-2,4-dione
CID 166493886
6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-4-oxo-1H-quinoline-2-carboxylic acid
CID 166493979
5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one
CID 166494432
6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2H-isoquinolin-1-one
CID 166494623
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494075
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-fluoro-3-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493773
5-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
CID 166493893
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrazol-5-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494577
6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 167256945
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257545
6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one
CID 166493254

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate (CID 175830005) is methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate is COC(=O)c1cc(=O)[nH]c2ccc(-c3ccc4cc(-c5nc6cc(C(=O)N7C[C@H]8CC[C@@H]7[C@@H]8N)cc(OC)c6n5C)n(CC5CC5)c4c3)cc12.
What is the InChIKey of methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is QCIGCAIYNGQUKS-KSHJTGTPSA-N. The full InChI is InChI=1S/C39H38N6O5/c1-43-36-29(13-25(16-33(36)49-2)38(47)45-19-24-9-11-30(45)35(24)40)42-37(43)32-15-23-7-6-22(14-31(23)44(32)18-20-4-5-20)21-8-10-28-26(12-21)27(39(48)50-3)17-34(46)41-28/h6-8,10,12-17,20,24,30,35H,4-5,9,11,18-19,40H2,1-3H3,(H,41,46)/t24-,30-,35-/m1/s1.
What are the key properties of methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate?
methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 670.77 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 175830005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).