[(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C29H35N7O2 — CID 145329776

About [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329776) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 145329776
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3C[C@H](N(C)C)C2C3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C29H35N7O2/c1-33(2)21-12-19-15-36(26(21)24(19)30)29(37)18-10-20-25(23(13-18)38-4)34(3)28(32-20)22-11-17-6-5-9-31-27(17)35(22)14-16-7-8-16/h5-6,9-11,13,16,19,21,24,26H,7-8,12,14-15,30H2,1-4H3/t19-,21+,24?,26?/m1/s1
• InChIKey: UFDCBOZTDHGPCJ-PBIUKIASSA-N
• XLogP: 3.11
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 145329776) is [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

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

The canonical SMILES for [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3C[C@H](N(C)C)C2C3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is UFDCBOZTDHGPCJ-PBIUKIASSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-33(2)21-12-19-15-36(26(21)24(19)30)29(37)18-10-20-25(23(13-18)38-4)34(3)28(32-20)22-11-17-6-5-9-31-27(17)35(22)14-16-7-8-16/h5-6,9-11,13,16,19,21,24,26H,7-8,12,14-15,30H2,1-4H3/t19-,21+,24?,26?/m1/s1.

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

[(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 513.65 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).