3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

C26H30ClNO4 — CID 3070419

IUPAC3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCCN3CCCCC3C)cccc2c1=O.Cl
InChIInChI=1S/C26H29NO4.ClH/c1-18-10-6-7-15-27(18)16-9-17-30-26(29)22-14-8-13-21-23(28)19(2)24(31-25(21)22)20-11-4-3-5-12-20;/h3-5,8,11-14,18H,6-7,9-10,15-17H2,1-2H3;1H
InChIKeyRJFNAVZRPRUWIJ-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.61
Rot. Bonds6

About 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (PubChem CID 3070419) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
PubChem CID3070419
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCCN3CCCCC3C)cccc2c1=O.Cl
InChIInChI=1S/C26H29NO4.ClH/c1-18-10-6-7-15-27(18)16-9-17-30-26(29)22-14-8-13-21-23(28)19(2)24(31-25(21)22)20-11-4-3-5-12-20;/h3-5,8,11-14,18H,6-7,9-10,15-17H2,1-2H3;1H
InChIKeyRJFNAVZRPRUWIJ-UHFFFAOYSA-N
XLogP5.61
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.61
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

3-piperidin-1-ylpropyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 13324430
2-morpholin-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18967
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
3-(2-methylpiperidin-1-yl)propyl 2-hydroxybenzoate;hydrochloride
CID 3051416
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582799
3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride
CID 138401134
3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
CID 138401149
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070434
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 41009907
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582554
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 3070435
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 2476564

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (CID 3070419) is 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is Cc1c(-c2ccccc2)oc2c(C(=O)OCCCN3CCCCC3C)cccc2c1=O.Cl.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The InChIKey is RJFNAVZRPRUWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4.ClH/c1-18-10-6-7-15-27(18)16-9-17-30-26(29)22-14-8-13-21-23(28)19(2)24(31-25(21)22)20-11-4-3-5-12-20;/h3-5,8,11-14,18H,6-7,9-10,15-17H2,1-2H3;1H.
What are the key properties of 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride has a molecular weight of 455.98 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is sourced from PubChem (CID 3070419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).