N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide

C36H42N8O3 — CID 167416849

About N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide

N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide (PubChem CID 167416849) has the molecular formula C36H42N8O3 and a molecular weight of 634.79 g/mol. Its IUPAC name is N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide
• PubChem CID: 167416849
• Molecular Formula: C36H42N8O3
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.34
• IUPAC Name: N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide
• SMILES: COc1cc(C(=O)N2C[C@H](N)CCN2C)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5C)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H42N8O3/c1-21-8-6-7-9-27(21)35(45)38-22(2)28-13-12-24-17-30(43(33(24)39-28)19-23-10-11-23)34-40-29-16-25(18-31(47-5)32(29)42(34)4)36(46)44-20-26(37)14-15-41(44)3/h6-9,12-13,16-18,22-23,26H,10-11,14-15,19-20,37H2,1-5H3,(H,38,45)/t22-,26-/m1/s1
• InChIKey: CKMDBVJBBNLRCY-ATIYNZHBSA-N
• XLogP: 4.83
• TPSA: 123.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide?

The IUPAC name of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide (CID 167416849) is N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide is COc1cc(C(=O)N2C[C@H](N)CCN2C)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5C)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide?

The InChIKey is CKMDBVJBBNLRCY-ATIYNZHBSA-N. The full InChI is InChI=1S/C36H42N8O3/c1-21-8-6-7-9-27(21)35(45)38-22(2)28-13-12-24-17-30(43(33(24)39-28)19-23-10-11-23)34-40-29-16-25(18-31(47-5)32(29)42(34)4)36(46)44-20-26(37)14-15-41(44)3/h6-9,12-13,16-18,22-23,26H,10-11,14-15,19-20,37H2,1-5H3,(H,38,45)/t22-,26-/m1/s1.

What are the key properties of N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide?

N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide has a molecular weight of 634.79 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 167416849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).