8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one

C27H31NO5 — CID 54592200

IUPAC8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C(=O)N3CCC(Cc4ccccc4)CC3)c(OC)cc(OC)c12
InChIInChI=1S/C27H31NO5/c1-4-8-20-16-23(29)33-26-24(20)21(31-2)17-22(32-3)25(26)27(30)28-13-11-19(12-14-28)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19H,4,8,11-15H2,1-3H3
InChIKeyCVQJFEQGENJHJV-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.86
Rot. Bonds7

About 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one

8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one (PubChem CID 54592200) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one.

Molecular Properties

Compound Name8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one
PubChem CID54592200
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C(=O)N3CCC(Cc4ccccc4)CC3)c(OC)cc(OC)c12
InChIInChI=1S/C27H31NO5/c1-4-8-20-16-23(29)33-26-24(20)21(31-2)17-22(32-3)25(26)27(30)28-13-11-19(12-14-28)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19H,4,8,11-15H2,1-3H3
InChIKeyCVQJFEQGENJHJV-UHFFFAOYSA-N
XLogP4.86
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one?
The IUPAC name of 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one (CID 54592200) is 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one.
What is the SMILES notation for 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one?
The canonical SMILES for 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one is CCCc1cc(=O)oc2c(C(=O)N3CCC(Cc4ccccc4)CC3)c(OC)cc(OC)c12.
What is the InChIKey of 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one?
The InChIKey is CVQJFEQGENJHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-8-20-16-23(29)33-26-24(20)21(31-2)17-22(32-3)25(26)27(30)28-13-11-19(12-14-28)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19H,4,8,11-15H2,1-3H3.
What are the key properties of 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one?
8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one has a molecular weight of 449.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperidine-1-carbonyl)-5,7-dimethoxy-4-propylchromen-2-one is sourced from PubChem (CID 54592200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).