6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C69H88Cl2N8O4 — CID 87563461

About 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 87563461) has the molecular formula C69H88Cl2N8O4 and a molecular weight of 1164.42 g/mol. Its IUPAC name is 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 87563461
• Molecular Formula: C69H88Cl2N8O4
• Molecular Weight: 1164.42 g/mol
• Exact Mass: 1162.63
• IUPAC Name: 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CCC(CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCN(C(C)C)CC2)C1=O)c1ccccc1.CCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1
• InChI: InChI=1S/C35H45ClN4O2.C34H43ClN4O2/c1-4-25(26-8-6-5-7-9-26)23-40-19-16-32(38-33(35(40)42)27-14-17-39(18-15-27)24(2)3)22-37-34(41)30-11-10-29-21-31(36)13-12-28(29)20-30;1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h5-13,20-21,24-25,27,32-33,38H,4,14-19,22-23H2,1-3H3,(H,37,41);3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t;25?,31-,32-/m.0/s1
• InChIKey: QFHZWPPLTJQPRM-SJHABXIKSA-N
• XLogP: 11.95
• TPSA: 129.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.42
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 87563461) is 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CCC(CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCN(C(C)C)CC2)C1=O)c1ccccc1.CCC(CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.

What is the InChIKey of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is QFHZWPPLTJQPRM-SJHABXIKSA-N. The full InChI is InChI=1S/C35H45ClN4O2.C34H43ClN4O2/c1-4-25(26-8-6-5-7-9-26)23-40-19-16-32(38-33(35(40)42)27-14-17-39(18-15-27)24(2)3)22-37-34(41)30-11-10-29-21-31(36)13-12-28(29)20-30;1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h5-13,20-21,24-25,27,32-33,38H,4,14-19,22-23H2,1-3H3,(H,37,41);3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t;25?,31-,32-/m.0/s1.

What are the key properties of 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 1164.42 g/mol, XLogP of 11.95, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 87563461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).