N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide

C30H28ClN5O4 — CID 71229294

About N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide

N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 71229294) has the molecular formula C30H28ClN5O4 and a molecular weight of 558.04 g/mol. Its IUPAC name is N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 71229294
• Molecular Formula: C30H28ClN5O4
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.18
• IUPAC Name: N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
• SMILES: Cn1c(=O)c2c(CNC(=O)c3ccc(N4CCC(CO)CC4)nc3)c(=O)c3ccc(Cl)cc3n2c2ccccc21
• InChI: InChI=1S/C30H28ClN5O4/c1-34-23-4-2-3-5-24(23)36-25-14-20(31)7-8-21(25)28(38)22(27(36)30(34)40)16-33-29(39)19-6-9-26(32-15-19)35-12-10-18(17-37)11-13-35/h2-9,14-15,18,37H,10-13,16-17H2,1H3,(H,33,39)
• InChIKey: JWDDACGQWBHNAW-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 108.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide (CID 71229294) is N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide is Cn1c(=O)c2c(CNC(=O)c3ccc(N4CCC(CO)CC4)nc3)c(=O)c3ccc(Cl)cc3n2c2ccccc21.

What is the InChIKey of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is JWDDACGQWBHNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4/c1-34-23-4-2-3-5-24(23)36-25-14-20(31)7-8-21(25)28(38)22(27(36)30(34)40)16-33-29(39)19-6-9-26(32-15-19)35-12-10-18(17-37)11-13-35/h2-9,14-15,18,37H,10-13,16-17H2,1H3,(H,33,39).

What are the key properties of N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide?

N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 558.04 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11-chloro-5-methyl-6,8-dioxoquinolino[1,2-a]quinoxalin-7-yl)methyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71229294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).