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

C34H43ClN4O2 — CID 127054287

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

6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054287) has the molecular formula C34H43ClN4O2 and a molecular weight of 575.20 g/mol. Its IUPAC name is 6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 127054287
• Molecular Formula: C34H43ClN4O2
• Molecular Weight: 575.20 g/mol
• Exact Mass: 574.31
• IUPAC Name: 6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](C2CCN(CC)CC2)C1=O)c1ccccc1
• InChI: InChI=1S/C34H43ClN4O2/c1-3-24(25-8-6-5-7-9-25)23-39-19-16-31(37-32(34(39)41)26-14-17-38(4-2)18-15-26)22-36-33(40)29-11-10-28-21-30(35)13-12-27(28)20-29/h5-13,20-21,24,26,31-32,37H,3-4,14-19,22-23H2,1-2H3,(H,36,40)/t24-,31-,32-/m1/s1
• InChIKey: ILSJFQAVPNGFPA-HKLFXDKOSA-N
• XLogP: 5.71
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.20
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054287) is 6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

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

The canonical SMILES for 6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](C2CCN(CC)CC2)C1=O)c1ccccc1.

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

The InChIKey is ILSJFQAVPNGFPA-HKLFXDKOSA-N. The full InChI is InChI=1S/C34H43ClN4O2/c1-3-24(25-8-6-5-7-9-25)23-39-19-16-31(37-32(34(39)41)26-14-17-38(4-2)18-15-26)22-36-33(40)29-11-10-28-21-30(35)13-12-27(28)20-29/h5-13,20-21,24,26,31-32,37H,3-4,14-19,22-23H2,1-2H3,(H,36,40)/t24-,31-,32-/m1/s1.

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

6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 575.20 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[(3R,5R)-3-(1-ethylpiperidin-4-yl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).