N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide

C29H38ClN5O3 — CID 123541154

About N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide

N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 123541154) has the molecular formula C29H38ClN5O3 and a molecular weight of 540.11 g/mol. Its IUPAC name is N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide
• PubChem CID: 123541154
• Molecular Formula: C29H38ClN5O3
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.27
• IUPAC Name: N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide
• SMILES: CC(Cl)=CC=C(C)CCNC(=O)c1cc2c(N3CCCCC3)ccnc2n(CC(=O)N2CC(C)(C)C2)c1=O
• InChI: InChI=1S/C29H38ClN5O3/c1-20(8-9-21(2)30)10-12-32-27(37)23-16-22-24(33-14-6-5-7-15-33)11-13-31-26(22)35(28(23)38)17-25(36)34-18-29(3,4)19-34/h8-9,11,13,16H,5-7,10,12,14-15,17-19H2,1-4H3,(H,32,37)
• InChIKey: HTPRBFRODOOAIW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?

The IUPAC name of N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide (CID 123541154) is N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide is CC(Cl)=CC=C(C)CCNC(=O)c1cc2c(N3CCCCC3)ccnc2n(CC(=O)N2CC(C)(C)C2)c1=O.

What is the InChIKey of N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?

The InChIKey is HTPRBFRODOOAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O3/c1-20(8-9-21(2)30)10-12-32-27(37)23-16-22-24(33-14-6-5-7-15-33)11-13-31-26(22)35(28(23)38)17-25(36)34-18-29(3,4)19-34/h8-9,11,13,16H,5-7,10,12,14-15,17-19H2,1-4H3,(H,32,37).

What are the key properties of N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide?

N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 540.11 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-3-methylhepta-3,5-dienyl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-piperidin-1-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 123541154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).