1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C36H45N7O3 — CID 164554340

About 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 164554340) has the molecular formula C36H45N7O3 and a molecular weight of 623.80 g/mol. Its IUPAC name is 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 164554340
• Molecular Formula: C36H45N7O3
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.36
• IUPAC Name: 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@H]5CCCN5C(=O)C(C)(C)C)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H45N7O3/c1-36(2,3)35(45)41-14-6-7-28(41)25-12-10-21-16-29(42(32(21)38-25)19-20-8-9-20)33-39-26-15-22(17-30(46-5)31(26)40(33)4)34(44)43-23-11-13-27(43)24(37)18-23/h10,12,15-17,20,23-24,27-28H,6-9,11,13-14,18-19,37H2,1-5H3/t23-,24+,27+,28+/m0/s1
• InChIKey: SLFACOMHIQKHKF-XSRCTALUSA-N
• XLogP: 5.42
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 164554340) is 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@H]5CCCN5C(=O)C(C)(C)C)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is SLFACOMHIQKHKF-XSRCTALUSA-N. The full InChI is InChI=1S/C36H45N7O3/c1-36(2,3)35(45)41-14-6-7-28(41)25-12-10-21-16-29(42(32(21)38-25)19-20-8-9-20)33-39-26-15-22(17-30(46-5)31(26)40(33)4)34(44)43-23-11-13-27(43)24(37)18-23/h10,12,15-17,20,23-24,27-28H,6-9,11,13-14,18-19,37H2,1-5H3/t23-,24+,27+,28+/m0/s1.

What are the key properties of 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 623.80 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[2-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 164554340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).