8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one

C28H27N2O3+ — CID 2406363

IUPAC8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cccc2c1=O
InChIInChI=1S/C28H26N2O3/c1-20-25(31)23-13-8-14-24(27(23)33-26(20)22-11-6-3-7-12-22)28(32)30-17-15-29(16-18-30)19-21-9-4-2-5-10-21/h2-14H,15-19H2,1H3/p+1
InChIKeyKRSQPKOYQFGBET-UHFFFAOYSA-O
MW439.54 g/mol
LogP3.31
Rot. Bonds4

About 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one

8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one (PubChem CID 2406363) has the molecular formula C28H27N2O3+ and a molecular weight of 439.54 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one
PubChem CID2406363
Molecular FormulaC28H27N2O3+
Molecular Weight439.54 g/mol
Exact Mass439.20
IUPAC Name8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cccc2c1=O
InChIInChI=1S/C28H26N2O3/c1-20-25(31)23-13-8-14-24(27(23)33-26(20)22-11-6-3-7-12-22)28(32)30-17-15-29(16-18-30)19-21-9-4-2-5-10-21/h2-14H,15-19H2,1H3/p+1
InChIKeyKRSQPKOYQFGBET-UHFFFAOYSA-O
XLogP3.31
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125
8-(4-hydroxypiperidine-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 78802519
8-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 32769378
1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidine-4-carboxylic acid
CID 119166358
8-(1,3-dihydroisoindole-2-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166196840
8-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 36505981
8-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 26696208
3-methyl-8-[3-(methylamino)pyrrolidine-1-carbonyl]-2-phenylchromen-4-one
CID 75469313
7-amino-2-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 166242478
N-tert-butyl-2-[4-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 29479515
8-(7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 166195760
8-[3-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-2-phenylchromen-4-one
CID 119595081

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one (CID 2406363) is 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one is Cc1c(-c2ccccc2)oc2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cccc2c1=O.
What is the InChIKey of 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
The InChIKey is KRSQPKOYQFGBET-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N2O3/c1-20-25(31)23-13-8-14-24(27(23)33-26(20)22-11-6-3-7-12-22)28(32)30-17-15-29(16-18-30)19-21-9-4-2-5-10-21/h2-14H,15-19H2,1H3/p+1.
What are the key properties of 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one?
8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one has a molecular weight of 439.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-4-ium-1-carbonyl)-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 2406363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).