N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide

C37H38N6O3 — CID 166611641

About N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide

N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide (PubChem CID 166611641) has the molecular formula C37H38N6O3 and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide
• PubChem CID: 166611641
• Molecular Formula: C37H38N6O3
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.30
• IUPAC Name: N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3c2)c1
• InChI: InChI=1S/C37H38N6O3/c1-4-33(44)39-27-7-5-6-22(14-27)23-10-11-24-17-31(42(30(24)16-23)19-21-8-9-21)36-40-28-15-26(18-32(46-3)35(28)41(36)2)37(45)43-20-25-12-13-29(43)34(25)38/h4-7,10-11,14-18,21,25,29,34H,1,8-9,12-13,19-20,38H2,2-3H3,(H,39,44)/t25?,29?,34-/m1/s1
• InChIKey: UGWYVPVGRAXTPH-GFXQXFAQSA-N
• XLogP: 5.97
• TPSA: 107.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide (CID 166611641) is N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3c2)c1.

What is the InChIKey of N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide?

The InChIKey is UGWYVPVGRAXTPH-GFXQXFAQSA-N. The full InChI is InChI=1S/C37H38N6O3/c1-4-33(44)39-27-7-5-6-22(14-27)23-10-11-24-17-31(42(30(24)16-23)19-21-8-9-21)36-40-28-15-26(18-32(46-3)35(28)41(36)2)37(45)43-20-25-12-13-29(43)34(25)38/h4-7,10-11,14-18,21,25,29,34H,1,8-9,12-13,19-20,38H2,2-3H3,(H,39,44)/t25?,29?,34-/m1/s1.

What are the key properties of N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide?

N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide has a molecular weight of 614.75 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166611641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).