N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C31H36Cl2N4O2 — CID 127054173

About N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 127054173) has the molecular formula C31H36Cl2N4O2 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 127054173
• Molecular Formula: C31H36Cl2N4O2
• Molecular Weight: 567.56 g/mol
• Exact Mass: 566.22
• IUPAC Name: N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: O=C(NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCCCC2)N1)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H36Cl2N4O2/c32-26-16-22(17-27(33)19-26)21-37-15-10-28(35-29(31(37)39)11-14-36-12-4-1-5-13-36)20-34-30(38)25-9-8-23-6-2-3-7-24(23)18-25/h2-3,6-9,16-19,28-29,35H,1,4-5,10-15,20-21H2,(H,34,38)/t28-,29-/m1/s1
• InChIKey: PGBXMGDIUPDMAU-FQLXRVMXSA-N
• XLogP: 5.51
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 127054173) is N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is O=C(NC[C@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@@H](CCN2CCCCC2)N1)c1ccc2ccccc2c1.

What is the InChIKey of N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is PGBXMGDIUPDMAU-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H36Cl2N4O2/c32-26-16-22(17-27(33)19-26)21-37-15-10-28(35-29(31(37)39)11-14-36-12-4-1-5-13-36)20-34-30(38)25-9-8-23-6-2-3-7-24(23)18-25/h2-3,6-9,16-19,28-29,35H,1,4-5,10-15,20-21H2,(H,34,38)/t28-,29-/m1/s1.

What are the key properties of N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,5R)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).