1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide

C30H34ClN5O3 — CID 90845266

About 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide

1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide (PubChem CID 90845266) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
• PubChem CID: 90845266
• Molecular Formula: C30H34ClN5O3
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.24
• IUPAC Name: 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide
• SMILES: COCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4cc5cc(C)ccc5nc4Cl)CC3)c2c1
• InChI: InChI=1S/C30H34ClN5O3/c1-19-3-6-26-21(13-19)15-22(29(31)34-26)17-33-23-7-9-35(10-8-23)11-12-36-27-14-20(18-39-2)4-5-24(27)25(30(32)38)16-28(36)37/h3-6,13-16,23,33H,7-12,17-18H2,1-2H3,(H2,32,38)
• InChIKey: ZNFLITWLNBMTJC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?

The IUPAC name of 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide (CID 90845266) is 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide.

What is the SMILES notation for 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?

The canonical SMILES for 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide is COCc1ccc2c(C(N)=O)cc(=O)n(CCN3CCC(NCc4cc5cc(C)ccc5nc4Cl)CC3)c2c1.

What is the InChIKey of 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?

The InChIKey is ZNFLITWLNBMTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-19-3-6-26-21(13-19)15-22(29(31)34-26)17-33-23-7-9-35(10-8-23)11-12-36-27-14-20(18-39-2)4-5-24(27)25(30(32)38)16-28(36)37/h3-6,13-16,23,33H,7-12,17-18H2,1-2H3,(H2,32,38).

What are the key properties of 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide?

1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(2-chloro-6-methylquinolin-3-yl)methylamino]piperidin-1-yl]ethyl]-7-(methoxymethyl)-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 90845266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).