(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H35N5O4 — CID 167257509

About (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167257509) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167257509
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc(O)cc5O)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H35N5O4/c1-37-32-25(11-22(14-30(32)43-2)34(42)39-17-21-7-10-26(39)31(21)35)36-33(37)28-13-20-6-5-19(24-9-8-23(40)15-29(24)41)12-27(20)38(28)16-18-3-4-18/h5-6,8-9,11-15,18,21,26,31,40-41H,3-4,7,10,16-17,35H2,1-2H3
• InChIKey: GHBJLLIBEQMPHS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 118.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167257509) is (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc(O)cc5O)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is GHBJLLIBEQMPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-37-32-25(11-22(14-30(32)43-2)34(42)39-17-21-7-10-26(39)31(21)35)36-33(37)28-13-20-6-5-19(24-9-8-23(40)15-29(24)41)12-27(20)38(28)16-18-3-4-18/h5-6,8-9,11-15,18,21,26,31,40-41H,3-4,7,10,16-17,35H2,1-2H3.

What are the key properties of (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 577.69 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167257509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).