[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone

C31H36N6O3 — CID 129231308

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 129231308) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone
• PubChem CID: 129231308
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C[C@H]3CCOC3)c12
• InChI: InChI=1S/C31H36N6O3/c1-39-26-13-22(31(38)36-16-21-6-7-24(36)27(21)32)11-23-28(26)37(15-19-8-10-40-17-19)30(34-23)25-12-20-3-2-9-33-29(20)35(25)14-18-4-5-18/h2-3,9,11-13,18-19,21,24,27H,4-8,10,14-17,32H2,1H3/t19-,21-,24-,27-/m1/s1
• InChIKey: RBHKNSNQPRUBRO-KFXDNTNKSA-N
• XLogP: 4.07
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone (CID 129231308) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone.

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

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C[C@H]3CCOC3)c12.

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

The InChIKey is RBHKNSNQPRUBRO-KFXDNTNKSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-39-26-13-22(31(38)36-16-21-6-7-24(36)27(21)32)11-23-28(26)37(15-19-8-10-40-17-19)30(34-23)25-12-20-3-2-9-33-29(20)35(25)14-18-4-5-18/h2-3,9,11-13,18-19,21,24,27H,4-8,10,14-17,32H2,1H3/t19-,21-,24-,27-/m1/s1.

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

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 540.67 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 129231308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).