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

C40H46N8O3 — CID 171612973

IUPAC2-[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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(C5CCN(CC(=O)Nc6ccncc6)CC5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C40H46N8O3/c1-45-38-31(18-28(20-34(38)51-2)40(50)48-22-27-8-9-32(48)36(27)41)44-39(45)33-19-26-4-3-5-30(37(26)47(33)21-24-6-7-24)25-12-16-46(17-13-25)23-35(49)43-29-10-14-42-15-11-29/h3-5,10-11,14-15,18-20,24-25,27,32,36H,6-9,12-13,16-17,21-23,41H2,1-2H3,(H,42,43,49)/t27-,32-,36-/m1/s1
InChIKeyQDGZBVDMWQPKRX-PYKDQWMASA-N
MW686.86 g/mol
LogP5.39
Rot. Bonds9

About 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

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 (PubChem CID 171612973) has the molecular formula C40H46N8O3 and a molecular weight of 686.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171612973
Molecular FormulaC40H46N8O3
Molecular Weight686.86 g/mol
Exact Mass686.37
IUPAC Name2-[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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(C5CCN(CC(=O)Nc6ccncc6)CC5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C40H46N8O3/c1-45-38-31(18-28(20-34(38)51-2)40(50)48-22-27-8-9-32(48)36(27)41)44-39(45)33-19-26-4-3-5-30(37(26)47(33)21-24-6-7-24)25-12-16-46(17-13-25)23-35(49)43-29-10-14-42-15-11-29/h3-5,10-11,14-15,18-20,24-25,27,32,36H,6-9,12-13,16-17,21-23,41H2,1-2H3,(H,42,43,49)/t27-,32-,36-/m1/s1
InChIKeyQDGZBVDMWQPKRX-PYKDQWMASA-N
XLogP5.39
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
[(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
[(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
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
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
[(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
[(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
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 175829955
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]-2-chlorobenzamide
CID 170692484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(C5CCN(CC(=O)Nc6ccncc6)CC5)c4n3CC3CC3)n(C)c12.
What is the InChIKey of 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?
The InChIKey is QDGZBVDMWQPKRX-PYKDQWMASA-N. The full InChI is InChI=1S/C40H46N8O3/c1-45-38-31(18-28(20-34(38)51-2)40(50)48-22-27-8-9-32(48)36(27)41)44-39(45)33-19-26-4-3-5-30(37(26)47(33)21-24-6-7-24)25-12-16-46(17-13-25)23-35(49)43-29-10-14-42-15-11-29/h3-5,10-11,14-15,18-20,24-25,27,32,36H,6-9,12-13,16-17,21-23,41H2,1-2H3,(H,42,43,49)/t27-,32-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 686.86 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171612973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).