N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C44H57N7O3 — CID 10349993

About N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 10349993) has the molecular formula C44H57N7O3 and a molecular weight of 731.99 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 10349993
• Molecular Formula: C44H57N7O3
• Molecular Weight: 731.99 g/mol
• Exact Mass: 731.45
• IUPAC Name: N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc2c(c1)CCCC2)C(=O)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C44H57N7O3/c52-42(49-21-17-38(18-22-49)48-28-26-47(27-29-48)32-33-8-2-1-3-9-33)41(31-34-14-15-35-10-4-5-12-37(35)30-34)46-43(53)50-23-19-39(20-24-50)51-25-16-36-11-6-7-13-40(36)45-44(51)54/h1-3,6-9,11,13-15,30,38-39,41H,4-5,10,12,16-29,31-32H2,(H,45,54)(H,46,53)/t41-/m1/s1
• InChIKey: WRUKUQOZPUGWKS-VQJSHJPSSA-N
• XLogP: 5.55
• TPSA: 91.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 10349993) is N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1ccc2c(c1)CCCC2)C(=O)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is WRUKUQOZPUGWKS-VQJSHJPSSA-N. The full InChI is InChI=1S/C44H57N7O3/c52-42(49-21-17-38(18-22-49)48-28-26-47(27-29-48)32-33-8-2-1-3-9-33)41(31-34-14-15-35-10-4-5-12-37(35)30-34)46-43(53)50-23-19-39(20-24-50)51-25-16-36-11-6-7-13-40(36)45-44(51)54/h1-3,6-9,11,13-15,30,38-39,41H,4-5,10,12,16-29,31-32H2,(H,45,54)(H,46,53)/t41-/m1/s1.

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

N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 731.99 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-1-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 10349993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).