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

C37H49ClN4O2 — CID 76644184

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

6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 76644184) has the molecular formula C37H49ClN4O2 and a molecular weight of 617.28 g/mol. Its IUPAC name is 6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 76644184
• Molecular Formula: C37H49ClN4O2
• Molecular Weight: 617.28 g/mol
• Exact Mass: 616.35
• IUPAC Name: 6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CCC(CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(C2CCN(CCC(C)C)CC2)C1=O)c1ccccc1
• InChI: InChI=1S/C37H49ClN4O2/c1-4-27(28-8-6-5-7-9-28)25-42-21-17-34(24-39-36(43)32-11-10-31-23-33(38)13-12-30(31)22-32)40-35(37(42)44)29-15-19-41(20-16-29)18-14-26(2)3/h5-13,22-23,26-27,29,34-35,40H,4,14-21,24-25H2,1-3H3,(H,39,43)
• InChIKey: XTLSAVOXYOSFFT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.28
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 76644184) is 6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

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

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

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

The InChIKey is XTLSAVOXYOSFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClN4O2/c1-4-27(28-8-6-5-7-9-28)25-42-21-17-34(24-39-36(43)32-11-10-31-23-33(38)13-12-30(31)22-32)40-35(37(42)44)29-15-19-41(20-16-29)18-14-26(2)3/h5-13,22-23,26-27,29,34-35,40H,4,14-21,24-25H2,1-3H3,(H,39,43).

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

6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 617.28 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[3-[1-(3-methylbutyl)piperidin-4-yl]-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 76644184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).