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

C35H45ClN4O2 — CID 46897348

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

6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 46897348) has the molecular formula C35H45ClN4O2 and a molecular weight of 589.22 g/mol. Its IUPAC name is 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 46897348
• Molecular Formula: C35H45ClN4O2
• Molecular Weight: 589.22 g/mol
• Exact Mass: 588.32
• IUPAC Name: 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCCN2CCCCC2)C1=O)c1ccccc1
• InChI: InChI=1S/C35H45ClN4O2/c1-2-26(27-10-5-3-6-11-27)25-40-21-17-32(38-33(35(40)42)12-9-20-39-18-7-4-8-19-39)24-37-34(41)30-14-13-29-23-31(36)16-15-28(29)22-30/h3,5-6,10-11,13-16,22-23,26,32-33,38H,2,4,7-9,12,17-21,24-25H2,1H3,(H,37,41)/t26-,32+,33+/m1/s1
• InChIKey: LKMBNIYBMMOPAD-DJDPXSJISA-N
• XLogP: 6.24
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.22
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 46897348) is 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

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

The canonical SMILES for 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCCN2CCCCC2)C1=O)c1ccccc1.

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

The InChIKey is LKMBNIYBMMOPAD-DJDPXSJISA-N. The full InChI is InChI=1S/C35H45ClN4O2/c1-2-26(27-10-5-3-6-11-27)25-40-21-17-32(38-33(35(40)42)12-9-20-39-18-7-4-8-19-39)24-37-34(41)30-14-13-29-23-31(36)16-15-28(29)22-30/h3,5-6,10-11,13-16,22-23,26,32-33,38H,2,4,7-9,12,17-21,24-25H2,1H3,(H,37,41)/t26-,32+,33+/m1/s1.

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

6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 589.22 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 46897348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).