1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone

C39H42N6O3 — CID 167259900

IUPAC1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(C5CN(C(=O)Cc6ccccc6)C5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C39H42N6O3/c1-42-37-30(16-27(18-33(37)48-2)39(47)45-22-26-13-14-31(45)35(26)40)41-38(42)32-17-25-9-6-10-29(36(25)44(32)19-24-11-12-24)28-20-43(21-28)34(46)15-23-7-4-3-5-8-23/h3-10,16-18,24,26,28,31,35H,11-15,19-22,40H2,1-2H3/t26-,31-,35?/m1/s1
InChIKeyKXQJGRVFWAFTJH-HJNNSKMCSA-N
MW642.80 g/mol
LogP5.34
Rot. Bonds8

About 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone

1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone (PubChem CID 167259900) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone
PubChem CID167259900
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC Name1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(C5CN(C(=O)Cc6ccccc6)C5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C39H42N6O3/c1-42-37-30(16-27(18-33(37)48-2)39(47)45-22-26-13-14-31(45)35(26)40)41-38(42)32-17-25-9-6-10-29(36(25)44(32)19-24-11-12-24)28-20-43(21-28)34(46)15-23-7-4-3-5-8-23/h3-10,16-18,24,26,28,31,35H,11-15,19-22,40H2,1-2H3/t26-,31-,35?/m1/s1
InChIKeyKXQJGRVFWAFTJH-HJNNSKMCSA-N
XLogP5.34
TPSA98.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 167260242
1-[4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-hydroxyethanone
CID 167260270
methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate
CID 170692512
N-[3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]cyclobutyl]acetamide
CID 156756141
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 170692499
2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indole-7-carboxamide
CID 156756160
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-(2-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156756163
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-(5-aminopentyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259193
2-[4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-N-pyridin-4-ylacetamide
CID 171612973
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-[(2,6-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167260247
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-[(2-methyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259215
[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259851

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone (CID 167259900) is 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(C5CN(C(=O)Cc6ccccc6)C5)c4n3CC3CC3)n(C)c12.
What is the InChIKey of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone?
The InChIKey is KXQJGRVFWAFTJH-HJNNSKMCSA-N. The full InChI is InChI=1S/C39H42N6O3/c1-42-37-30(16-27(18-33(37)48-2)39(47)45-22-26-13-14-31(45)35(26)40)41-38(42)32-17-25-9-6-10-29(36(25)44(32)19-24-11-12-24)28-20-43(21-28)34(46)15-23-7-4-3-5-8-23/h3-10,16-18,24,26,28,31,35H,11-15,19-22,40H2,1-2H3/t26-,31-,35?/m1/s1.
What are the key properties of 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone?
1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone has a molecular weight of 642.80 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 167259900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).