3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one

C26H28N2O3 — CID 5309061

IUPAC3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one
SMILESO=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C26H28N2O3/c29-25(28-17-15-27(16-18-28)20-11-5-2-6-12-20)24-23(19-9-3-1-4-10-19)21-13-7-8-14-22(21)26(30)31-24/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2
InChIKeyXGZISXSZGXPMDK-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.55
Rot. Bonds3

About 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one

3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one (PubChem CID 5309061) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one.

Molecular Properties

Compound Name3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one
PubChem CID5309061
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one
SMILESO=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C26H28N2O3/c29-25(28-17-15-27(16-18-28)20-11-5-2-6-12-20)24-23(19-9-3-1-4-10-19)21-13-7-8-14-22(21)26(30)31-24/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2
InChIKeyXGZISXSZGXPMDK-UHFFFAOYSA-N
XLogP4.55
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 4073358
N,N-dibutyl-1-oxo-1H-isochromene-3-carboxamide
CID 1742617
3-(morpholin-4-ylcarbonyl)-4-phenyl-1H-isochromen-1-one
CID 3243262
3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-isochromen-1-one
CID 3243372
3-(4-Hydroxypiperidine-1-carbonyl)-4-phenylisochromen-1-one
CID 5307372
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
(2-Morpholin-4-yl-2-oxoethyl) 2-benzylbenzoate
CID 2333953
N-benzyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4062776
N-isopropyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4660203
3-(4-Ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
CID 5308733
Ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
CID 5308894
4-(4-methylphenyl)-1-oxo-N-phenethyl-1H-isochromene-3-carboxamide
CID 15990713

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one?
The IUPAC name of 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one (CID 5309061) is 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one.
What is the SMILES notation for 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one?
The canonical SMILES for 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one is O=C(c1oc(=O)c2ccccc2c1-c1ccccc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one?
The InChIKey is XGZISXSZGXPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-25(28-17-15-27(16-18-28)20-11-5-2-6-12-20)24-23(19-9-3-1-4-10-19)21-13-7-8-14-22(21)26(30)31-24/h1,3-4,7-10,13-14,20H,2,5-6,11-12,15-18H2.
What are the key properties of 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one?
3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one has a molecular weight of 416.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylpiperazine-1-carbonyl)-4-phenylisochromen-1-one is sourced from PubChem (CID 5309061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).