N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C25H28ClN3O4 — CID 35356789

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)c(=O)oc2c1
InChIInChI=1S/C25H28ClN3O4/c1-16-19-6-5-18(32-3)15-23(19)33-25(31)20(16)7-9-24(30)27-21-14-17(26)4-8-22(21)29-12-10-28(2)11-13-29/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,27,30)
InChIKeyZNECFQVJTHOESR-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.09
Rot. Bonds6

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 35356789) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID35356789
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)c(=O)oc2c1
InChIInChI=1S/C25H28ClN3O4/c1-16-19-6-5-18(32-3)15-23(19)33-25(31)20(16)7-9-24(30)27-21-14-17(26)4-8-22(21)29-12-10-28(2)11-13-29/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,27,30)
InChIKeyZNECFQVJTHOESR-UHFFFAOYSA-N
XLogP4.09
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-piperidin-1-ylbenzamide
CID 55528687
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 24535149
3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 39138075
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806049
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16597590
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708300
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445603
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 16604979
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56556066

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 35356789) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is COc1ccc2c(C)c(CCC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)c(=O)oc2c1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is ZNECFQVJTHOESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-16-19-6-5-18(32-3)15-23(19)33-25(31)20(16)7-9-24(30)27-21-14-17(26)4-8-22(21)29-12-10-28(2)11-13-29/h4-6,8,14-15H,7,9-13H2,1-3H3,(H,27,30).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 469.97 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 35356789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).