N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

C30H33ClN4O4 — CID 5278425

About N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide (PubChem CID 5278425) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
• PubChem CID: 5278425
• Molecular Formula: C30H33ClN4O4
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
• SMILES: Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(C#CCN3CCC(O)C3)c21
• InChI: InChI=1S/C30H33ClN4O4/c1-33-20-27(30(38)32-17-21-4-6-24(31)7-5-21)29(37)26-16-22(18-35-11-13-39-14-12-35)15-23(28(26)33)3-2-9-34-10-8-25(36)19-34/h4-7,15-16,20,25,36H,8-14,17-19H2,1H3,(H,32,38)
• InChIKey: KVWPVZONWRAHLF-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide (CID 5278425) is N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)cc(C#CCN3CCC(O)C3)c21.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?

The InChIKey is KVWPVZONWRAHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-33-20-27(30(38)32-17-21-4-6-24(31)7-5-21)29(37)26-16-22(18-35-11-13-39-14-12-35)15-23(28(26)33)3-2-9-34-10-8-25(36)19-34/h4-7,15-16,20,25,36H,8-14,17-19H2,1H3,(H,32,38).

What are the key properties of N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 549.07 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 5278425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).