1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide

C25H23ClN2O5 — CID 175046208

IUPAC1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(C(=O)C(C=O)c2ccc3c(-c4ccccc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C25H23ClN2O5/c1-27-24(31)16-5-4-10-28(13-16)25(32)20(14-29)15-8-9-18-19(12-23(30)33-22(18)11-15)17-6-2-3-7-21(17)26/h2-3,6-9,11-12,14,16,20H,4-5,10,13H2,1H3,(H,27,31)
InChIKeyFXCQHZKZQZFMDE-UHFFFAOYSA-N
MW466.92 g/mol
LogP3.38
Rot. Bonds5

About 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide

1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide (PubChem CID 175046208) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
PubChem CID175046208
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(C(=O)C(C=O)c2ccc3c(-c4ccccc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C25H23ClN2O5/c1-27-24(31)16-5-4-10-28(13-16)25(32)20(14-29)15-8-9-18-19(12-23(30)33-22(18)11-15)17-6-2-3-7-21(17)26/h2-3,6-9,11-12,14,16,20H,4-5,10,13H2,1H3,(H,27,31)
InChIKeyFXCQHZKZQZFMDE-UHFFFAOYSA-N
XLogP3.38
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175046611
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
CID 175040792
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate
CID 175042590
heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175043345
propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175044957
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
(3S)-1-[2-[4-(2-chlorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490508
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
1-(2-amino-2-phenylacetyl)-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119323511

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide (CID 175046208) is 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(C(=O)C(C=O)c2ccc3c(-c4ccccc4Cl)cc(=O)oc3c2)C1.
What is the InChIKey of 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is FXCQHZKZQZFMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-27-24(31)16-5-4-10-28(13-16)25(32)20(14-29)15-8-9-18-19(12-23(30)33-22(18)11-15)17-6-2-3-7-21(17)26/h2-3,6-9,11-12,14,16,20H,4-5,10,13H2,1H3,(H,27,31).
What are the key properties of 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide?
1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 466.92 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 175046208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).