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

C37H39N7O3 — CID 167256945

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

6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 167256945) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one
• PubChem CID: 167256945
• Molecular Formula: C37H39N7O3
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.31
• IUPAC Name: 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CN(C)C(=O)N6)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H39N7O3/c1-41-18-26-12-21(8-10-27(26)40-37(41)46)22-6-7-23-15-31(43(30(23)14-22)17-20-4-5-20)35-39-28-13-25(16-32(47-3)34(28)42(35)2)36(45)44-19-24-9-11-29(44)33(24)38/h6-8,10,12-16,20,24,29,33H,4-5,9,11,17-19,38H2,1-3H3,(H,40,46)
• InChIKey: NWDISWVJEPHNHP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 110.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one (CID 167256945) is 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one.

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

The canonical SMILES for 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)CN(C)C(=O)N6)cc4n3CC3CC3)n(C)c12.

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

The InChIKey is NWDISWVJEPHNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3/c1-41-18-26-12-21(8-10-27(26)40-37(41)46)22-6-7-23-15-31(43(30(23)14-22)17-20-4-5-20)35-39-28-13-25(16-32(47-3)34(28)42(35)2)36(45)44-19-24-9-11-29(44)33(24)38/h6-8,10,12-16,20,24,29,33H,4-5,9,11,17-19,38H2,1-3H3,(H,40,46).

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

6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 629.77 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 167256945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).