N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C29H35ClN8O3 — CID 123753704

About N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 123753704) has the molecular formula C29H35ClN8O3 and a molecular weight of 579.11 g/mol. Its IUPAC name is N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 123753704
• Molecular Formula: C29H35ClN8O3
• Molecular Weight: 579.11 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CC(Cl)=CC=C(C)CCNC(=O)c1cc2c(N3CCn4cnnc4C3)ccnc2n(CC(=O)N2CC(C)(C)C2)c1=O
• InChI: InChI=1S/C29H35ClN8O3/c1-19(5-6-20(2)30)7-9-32-27(40)22-13-21-23(35-11-12-36-18-33-34-24(36)14-35)8-10-31-26(21)38(28(22)41)15-25(39)37-16-29(3,4)17-37/h5-6,8,10,13,18H,7,9,11-12,14-17H2,1-4H3,(H,32,40)
• InChIKey: GRIGBMKYAGEHHX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 118.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.11
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 123753704) is N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CC(Cl)=CC=C(C)CCNC(=O)c1cc2c(N3CCn4cnnc4C3)ccnc2n(CC(=O)N2CC(C)(C)C2)c1=O.

What is the InChIKey of N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is GRIGBMKYAGEHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN8O3/c1-19(5-6-20(2)30)7-9-32-27(40)22-13-21-23(35-11-12-36-18-33-34-24(36)14-35)8-10-31-26(21)38(28(22)41)15-25(39)37-16-29(3,4)17-37/h5-6,8,10,13,18H,7,9,11-12,14-17H2,1-4H3,(H,32,40).

What are the key properties of N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?

N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 579.11 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-3-methylhepta-3,5-dienyl)-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 123753704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).