N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide

C28H25ClIN3O3 — CID 70141193

IUPACN-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(-c2cccc(I)c2)c2ccc(CC3CNCCO3)cc2c1=O
InChIInChI=1S/C28H25ClIN3O3/c29-20-7-4-18(5-8-20)15-32-28(35)25-17-33(22-3-1-2-21(30)14-22)26-9-6-19(13-24(26)27(25)34)12-23-16-31-10-11-36-23/h1-9,13-14,17,23,31H,10-12,15-16H2,(H,32,35)
InChIKeyUXVDXBRPAJZRPI-UHFFFAOYSA-N
MW613.88 g/mol
LogP4.71
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide (PubChem CID 70141193) has the molecular formula C28H25ClIN3O3 and a molecular weight of 613.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide
PubChem CID70141193
Molecular FormulaC28H25ClIN3O3
Molecular Weight613.88 g/mol
Exact Mass613.06
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn(-c2cccc(I)c2)c2ccc(CC3CNCCO3)cc2c1=O
InChIInChI=1S/C28H25ClIN3O3/c29-20-7-4-18(5-8-20)15-32-28(35)25-17-33(22-3-1-2-21(30)14-22)26-9-6-19(13-24(26)27(25)34)12-23-16-31-10-11-36-23/h1-9,13-14,17,23,31H,10-12,15-16H2,(H,32,35)
InChIKeyUXVDXBRPAJZRPI-UHFFFAOYSA-N
XLogP4.71
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.88
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide (CID 70141193) is N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn(-c2cccc(I)c2)c2ccc(CC3CNCCO3)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide?
The InChIKey is UXVDXBRPAJZRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClIN3O3/c29-20-7-4-18(5-8-20)15-32-28(35)25-17-33(22-3-1-2-21(30)14-22)26-9-6-19(13-24(26)27(25)34)12-23-16-31-10-11-36-23/h1-9,13-14,17,23,31H,10-12,15-16H2,(H,32,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide has a molecular weight of 613.88 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(3-iodophenyl)-6-(morpholin-2-ylmethyl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 70141193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).