3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C25H27NO4 — CID 13324430

IUPAC3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCCN3CCCCC3)cccc2c1=O
InChIInChI=1S/C25H27NO4/c1-18-22(27)20-12-8-13-21(24(20)30-23(18)19-10-4-2-5-11-19)25(28)29-17-9-16-26-14-6-3-7-15-26/h2,4-5,8,10-13H,3,6-7,9,14-17H2,1H3
InChIKeyRUEVMOQFPXLEMI-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.80
Rot. Bonds6

About 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 13324430) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID13324430
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCCN3CCCCC3)cccc2c1=O
InChIInChI=1S/C25H27NO4/c1-18-22(27)20-12-8-13-21(24(20)30-23(18)19-10-4-2-5-11-19)25(28)29-17-9-16-26-14-6-3-7-15-26/h2,4-5,8,10-13H,3,6-7,9,14-17H2,1H3
InChIKeyRUEVMOQFPXLEMI-UHFFFAOYSA-N
XLogP4.80
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18967
3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070419
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 13336001
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 3070435
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070434
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582554
N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972443
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
CID 19483

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 13324430) is 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OCCCN3CCCCC3)cccc2c1=O.
What is the InChIKey of 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is RUEVMOQFPXLEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-18-22(27)20-12-8-13-21(24(20)30-23(18)19-10-4-2-5-11-19)25(28)29-17-9-16-26-14-6-3-7-15-26/h2,4-5,8,10-13H,3,6-7,9,14-17H2,1H3.
What are the key properties of 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 13324430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).