1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide

C24H25ClN2O3 — CID 16598421

IUPAC1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCc1cc2oc(=O)cc(CN3CCCc4c(C(=O)NC(C)C)cccc43)c2cc1Cl
InChIInChI=1S/C24H25ClN2O3/c1-14(2)26-24(29)18-6-4-8-21-17(18)7-5-9-27(21)13-16-11-23(28)30-22-10-15(3)20(25)12-19(16)22/h4,6,8,10-12,14H,5,7,9,13H2,1-3H3,(H,26,29)
InChIKeyOAFUOUVOVZSVFS-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.85
Rot. Bonds4

About 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide

1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide (PubChem CID 16598421) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
PubChem CID16598421
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCc1cc2oc(=O)cc(CN3CCCc4c(C(=O)NC(C)C)cccc43)c2cc1Cl
InChIInChI=1S/C24H25ClN2O3/c1-14(2)26-24(29)18-6-4-8-21-17(18)7-5-9-27(21)13-16-11-23(28)30-22-10-15(3)20(25)12-19(16)22/h4,6,8,10-12,14H,5,7,9,13H2,1-3H3,(H,26,29)
InChIKeyOAFUOUVOVZSVFS-UHFFFAOYSA-N
XLogP4.85
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
The IUPAC name of 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide (CID 16598421) is 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide.
What is the SMILES notation for 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
The canonical SMILES for 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide is Cc1cc2oc(=O)cc(CN3CCCc4c(C(=O)NC(C)C)cccc43)c2cc1Cl.
What is the InChIKey of 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
The InChIKey is OAFUOUVOVZSVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-14(2)26-24(29)18-6-4-8-21-17(18)7-5-9-27(21)13-16-11-23(28)30-22-10-15(3)20(25)12-19(16)22/h4,6,8,10-12,14H,5,7,9,13H2,1-3H3,(H,26,29).
What are the key properties of 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide?
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-N-propan-2-yl-3,4-dihydro-2H-quinoline-5-carboxamide is sourced from PubChem (CID 16598421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).