2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide

C34H36N8O3 — CID 166493411

IUPAC2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(CC(N)=O)cn5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H36N8O3/c1-40-31-25(12-22(14-28(31)45-2)34(44)42-17-21-7-10-26(42)30(21)36)39-33(40)27-13-20-6-9-24(38-32(20)41(27)16-18-3-4-18)23-8-5-19(15-37-23)11-29(35)43/h5-6,8-9,12-15,18,21,26,30H,3-4,7,10-11,16-17,36H2,1-2H3,(H2,35,43)/t21?,26?,30-/m1/s1
InChIKeyLGIMOJHPCNDIKN-BTDDGAACSA-N
MW604.72 g/mol
LogP3.66
Rot. Bonds8

About 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide

2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide (PubChem CID 166493411) has the molecular formula C34H36N8O3 and a molecular weight of 604.72 g/mol. Its IUPAC name is 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide
PubChem CID166493411
Molecular FormulaC34H36N8O3
Molecular Weight604.72 g/mol
Exact Mass604.29
IUPAC Name2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(CC(N)=O)cn5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H36N8O3/c1-40-31-25(12-22(14-28(31)45-2)34(44)42-17-21-7-10-26(42)30(21)36)39-33(40)27-13-20-6-9-24(38-32(20)41(27)16-18-3-4-18)23-8-5-19(15-37-23)11-29(35)43/h5-6,8-9,12-15,18,21,26,30H,3-4,7,10-11,16-17,36H2,1-2H3,(H2,35,43)/t21?,26?,30-/m1/s1
InChIKeyLGIMOJHPCNDIKN-BTDDGAACSA-N
XLogP3.66
TPSA147.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide (CID 166493411) is 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(CC(N)=O)cn5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide?
The InChIKey is LGIMOJHPCNDIKN-BTDDGAACSA-N. The full InChI is InChI=1S/C34H36N8O3/c1-40-31-25(12-22(14-28(31)45-2)34(44)42-17-21-7-10-26(42)30(21)36)39-33(40)27-13-20-6-9-24(38-32(20)41(27)16-18-3-4-18)23-8-5-19(15-37-23)11-29(35)43/h5-6,8-9,12-15,18,21,26,30H,3-4,7,10-11,16-17,36H2,1-2H3,(H2,35,43)/t21?,26?,30-/m1/s1.
What are the key properties of 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide?
2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide has a molecular weight of 604.72 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 166493411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).