1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone

C35H45N7O3 — CID 171462117

About 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone

1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone (PubChem CID 171462117) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone
• PubChem CID: 171462117
• Molecular Formula: C35H45N7O3
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.36
• IUPAC Name: 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)[C@@H]3CC[C@H]2C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCN(C(C)=O)[C@@H]5C)n(C)c12
• InChI: InChI=1S/C35H45N7O3/c1-21-28-13-11-24-18-30(41(33(24)37-28)15-9-7-5-6-8-14-40(21)22(2)43)34-38-29-17-25(19-31(45-4)32(29)39(34)3)35(44)42-20-27(36)23-10-12-26(42)16-23/h11,13,17-19,21,23,26-27H,5-10,12,14-16,20,36H2,1-4H3/t21-,23-,26+,27+/m1/s1
• InChIKey: OIRYKFGRMHDHIH-PHPOKGTFSA-N
• XLogP: 5.42
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone?

The IUPAC name of 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone (CID 171462117) is 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone.

What is the SMILES notation for 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone?

The canonical SMILES for 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone is COc1cc(C(=O)N2C[C@H](N)[C@@H]3CC[C@H]2C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCN(C(C)=O)[C@@H]5C)n(C)c12.

What is the InChIKey of 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone?

The InChIKey is OIRYKFGRMHDHIH-PHPOKGTFSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-21-28-13-11-24-18-30(41(33(24)37-28)15-9-7-5-6-8-14-40(21)22(2)43)34-38-29-17-25(19-31(45-4)32(29)39(34)3)35(44)42-20-27(36)23-10-12-26(42)16-23/h11,13,17-19,21,23,26-27H,5-10,12,14-16,20,36H2,1-4H3/t21-,23-,26+,27+/m1/s1.

What are the key properties of 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone?

1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone has a molecular weight of 611.79 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10R)-16-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-10-methyl-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-9-yl]ethanone is sourced from PubChem (CID 171462117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).