1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride

C25H32ClNO5 — CID 21154716

IUPAC1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride
SMILESCC(CN1CCCCC1)OC(=O)c1cccc2c1OC(c1ccccc1)C(C)C2=O.Cl.O
InChIInChI=1S/C25H29NO4.ClH.H2O/c1-17(16-26-14-7-4-8-15-26)29-25(28)21-13-9-12-20-22(27)18(2)23(30-24(20)21)19-10-5-3-6-11-19;;/h3,5-6,9-13,17-18,23H,4,7-8,14-16H2,1-2H3;1H;1H2
InChIKeyFOAMTNXYPKELNB-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.27
Rot. Bonds5

About 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride

1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride (PubChem CID 21154716) has the molecular formula C25H32ClNO5 and a molecular weight of 461.99 g/mol. Its IUPAC name is 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Name1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride
PubChem CID21154716
Molecular FormulaC25H32ClNO5
Molecular Weight461.99 g/mol
Exact Mass461.20
IUPAC Name1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride
SMILESCC(CN1CCCCC1)OC(=O)c1cccc2c1OC(c1ccccc1)C(C)C2=O.Cl.O
InChIInChI=1S/C25H29NO4.ClH.H2O/c1-17(16-26-14-7-4-8-15-26)29-25(28)21-13-9-12-20-22(27)18(2)23(30-24(20)21)19-10-5-3-6-11-19;;/h3,5-6,9-13,17-18,23H,4,7-8,14-16H2,1-2H3;1H;1H2
InChIKeyFOAMTNXYPKELNB-UHFFFAOYSA-N
XLogP4.27
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride with MolForge

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Related Compounds

1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
1-piperidin-1-ylpropan-2-yl 2-methylbenzoate
CID 2928894
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
CID 2912544
(2R,3S)-6-methoxy-3-methyl-4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)-2,3-dihydrochromene-8-carboxamide
CID 99907064
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070434
1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 3070435
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride?
The IUPAC name of 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride (CID 21154716) is 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride?
The canonical SMILES for 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride is CC(CN1CCCCC1)OC(=O)c1cccc2c1OC(c1ccccc1)C(C)C2=O.Cl.O.
What is the InChIKey of 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride?
The InChIKey is FOAMTNXYPKELNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4.ClH.H2O/c1-17(16-26-14-7-4-8-15-26)29-25(28)21-13-9-12-20-22(27)18(2)23(30-24(20)21)19-10-5-3-6-11-19;;/h3,5-6,9-13,17-18,23H,4,7-8,14-16H2,1-2H3;1H;1H2.
What are the key properties of 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride?
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride has a molecular weight of 461.99 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 21154716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).