(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate

C25H23ClN2O6 — CID 94962223

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)cc(=O)oc2c1
InChIInChI=1S/C25H23ClN2O6/c1-15(29)27-20-8-9-21-18(11-23(30)34-22(21)12-20)14-33-25(32)17-3-2-10-28(13-17)24(31)16-4-6-19(26)7-5-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeyJMJQAOBNGDMXDK-QGZVFWFLSA-N
MW482.92 g/mol
LogP4.00
Rot. Bonds5

About (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate (PubChem CID 94962223) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
PubChem CID94962223
Molecular FormulaC25H23ClN2O6
Molecular Weight482.92 g/mol
Exact Mass482.12
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)cc(=O)oc2c1
InChIInChI=1S/C25H23ClN2O6/c1-15(29)27-20-8-9-21-18(11-23(30)34-22(21)12-20)14-33-25(32)17-3-2-10-28(13-17)24(31)16-4-6-19(26)7-5-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3,(H,27,29)/t17-/m1/s1
InChIKeyJMJQAOBNGDMXDK-QGZVFWFLSA-N
XLogP4.00
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate (CID 94962223) is (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate is CC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate?
The InChIKey is JMJQAOBNGDMXDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-15(29)27-20-8-9-21-18(11-23(30)34-22(21)12-20)14-33-25(32)17-3-2-10-28(13-17)24(31)16-4-6-19(26)7-5-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3,(H,27,29)/t17-/m1/s1.
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate has a molecular weight of 482.92 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl (3R)-1-(4-chlorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 94962223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).