N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C39H49N7O2 — CID 59125529

About N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 59125529) has the molecular formula C39H49N7O2 and a molecular weight of 647.87 g/mol. Its IUPAC name is N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 59125529
• Molecular Formula: C39H49N7O2
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.39
• IUPAC Name: N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CN(C)CCCn1c([C@@H](Cc2ccc3c(c2)CCCC3)NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)nc2ccccc21
• InChI: InChI=1S/C39H49N7O2/c1-43(2)21-9-22-46-36-15-8-7-14-34(36)40-37(46)35(27-28-16-17-29-10-3-4-12-31(29)26-28)42-38(47)44-23-19-32(20-24-44)45-25-18-30-11-5-6-13-33(30)41-39(45)48/h5-8,11,13-17,26,32,35H,3-4,9-10,12,18-25,27H2,1-2H3,(H,41,48)(H,42,47)/t35-/m1/s1
• InChIKey: LTJPJIMSJXEOKN-PGUFJCEWSA-N
• XLogP: 6.41
• TPSA: 85.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 59125529) is N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CN(C)CCCn1c([C@@H](Cc2ccc3c(c2)CCCC3)NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)nc2ccccc21.

What is the InChIKey of N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is LTJPJIMSJXEOKN-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H49N7O2/c1-43(2)21-9-22-46-36-15-8-7-14-34(36)40-37(46)35(27-28-16-17-29-10-3-4-12-31(29)26-28)42-38(47)44-23-19-32(20-24-44)45-25-18-30-11-5-6-13-33(30)41-39(45)48/h5-8,11,13-17,26,32,35H,3-4,9-10,12,18-25,27H2,1-2H3,(H,41,48)(H,42,47)/t35-/m1/s1.

What are the key properties of N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 647.87 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 59125529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).