2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

C24H25BrClNO4 — CID 13336001

IUPAC2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cc(Br)cc2c1=O.Cl
InChIInChI=1S/C24H24BrNO4.ClH/c1-16-21(27)19-14-18(25)15-20(23(19)30-22(16)17-8-4-2-5-9-17)24(28)29-13-12-26-10-6-3-7-11-26;/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3;1H
InChIKeyCOOXZYNKSQKKCX-UHFFFAOYSA-N
MW506.82 g/mol
LogP5.60
Rot. Bonds5

About 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (PubChem CID 13336001) has the molecular formula C24H25BrClNO4 and a molecular weight of 506.82 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
PubChem CID13336001
Molecular FormulaC24H25BrClNO4
Molecular Weight506.82 g/mol
Exact Mass505.07
IUPAC Name2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cc(Br)cc2c1=O.Cl
InChIInChI=1S/C24H24BrNO4.ClH/c1-16-21(27)19-14-18(25)15-20(23(19)30-22(16)17-8-4-2-5-9-17)24(28)29-13-12-26-10-6-3-7-11-26;/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3;1H
InChIKeyCOOXZYNKSQKKCX-UHFFFAOYSA-N
XLogP5.60
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Flavoxate
CID 3354
Flavoxate Hydrochloride
CID 441345
Terflavoxate
CID 135750
2-(Morpholin-4-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate--hydrogen chloride (1/1)
CID 18966
Terflavoxate hydrochloride
CID 135749
3-(2-Methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate--hydrogen chloride (1/1)
CID 3070419
1-Methylpiperidin-3-yl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate--hydrogen chloride (1/1)
CID 3070421
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester, hydrochloride
CID 3070423
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)cyclohexyl ester, hydrochloride, cis-
CID 3070425
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 1-methyl-4-piperidinyl ester
CID 3070433
Rec 1-0270
CID 18970
2-(Dipropylamino)ethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate--hydrogen chloride (1/1)
CID 18972

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The IUPAC name of 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (CID 13336001) is 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.
What is the SMILES notation for 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The canonical SMILES for 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cc(Br)cc2c1=O.Cl.
What is the InChIKey of 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The InChIKey is COOXZYNKSQKKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4.ClH/c1-16-21(27)19-14-18(25)15-20(23(19)30-22(16)17-8-4-2-5-9-17)24(28)29-13-12-26-10-6-3-7-11-26;/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3;1H.
What are the key properties of 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride has a molecular weight of 506.82 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 6-bromo-3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is sourced from PubChem (CID 13336001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).