6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one

C36H37N7O3 — CID 166493254

About 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one (PubChem CID 166493254) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one.

Molecular Properties

• Compound Name: 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one
• PubChem CID: 166493254
• Molecular Formula: C36H37N7O3
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.30
• IUPAC Name: 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CNC(=O)N6)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H37N7O3/c1-41-33-27(12-24(15-31(33)46-2)35(44)43-18-23-8-10-28(43)32(23)37)39-34(41)30-14-22-6-5-21(13-29(22)42(30)17-19-3-4-19)20-7-9-26-25(11-20)16-38-36(45)40-26/h5-7,9,11-15,19,23,28,32H,3-4,8,10,16-18,37H2,1-2H3,(H2,38,40,45)/t23?,28?,32-/m1/s1
• InChIKey: LOZGZIGLHIIADP-BYICHJTDSA-N
• XLogP: 5.48
• TPSA: 119.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one?

The IUPAC name of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one (CID 166493254) is 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one.

What is the SMILES notation for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one?

The canonical SMILES for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CNC(=O)N6)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one?

The InChIKey is LOZGZIGLHIIADP-BYICHJTDSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-41-33-27(12-24(15-31(33)46-2)35(44)43-18-23-8-10-28(43)32(23)37)39-34(41)30-14-22-6-5-21(13-29(22)42(30)17-19-3-4-19)20-7-9-26-25(11-20)16-38-36(45)40-26/h5-7,9,11-15,19,23,28,32H,3-4,8,10,16-18,37H2,1-2H3,(H2,38,40,45)/t23?,28?,32-/m1/s1.

What are the key properties of 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one?

6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one has a molecular weight of 615.74 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-quinazolin-2-one is sourced from PubChem (CID 166493254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).