9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

C27H26N2O — CID 3044295

IUPAC9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2cc(N2CCN(CCc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H26N2O/c30-27-23-11-5-4-10-22(23)20-26(24-12-6-7-13-25(24)27)29-18-16-28(17-19-29)15-14-21-8-2-1-3-9-21/h1-13,20H,14-19H2
InChIKeyALJSBRMVQLPCMC-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.72
Rot. Bonds4

About 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (PubChem CID 3044295) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
PubChem CID3044295
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2cc(N2CCN(CCc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H26N2O/c30-27-23-11-5-4-10-22(23)20-26(24-12-6-7-13-25(24)27)29-18-16-28(17-19-29)15-14-21-8-2-1-3-9-21/h1-13,20H,14-19H2
InChIKeyALJSBRMVQLPCMC-UHFFFAOYSA-N
XLogP4.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one with MolForge

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Related Compounds

4-[4-(2-phenylethyl)piperazin-1-yl]chromen-2-one
CID 11837123
N-methyl-2-[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazin-1-yl]acetamide
CID 3044290
prop-2-enyl 4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carboxylate
CID 3044279
2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 136541799
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]benzimidazol-2-one;hydrochloride
CID 22464414
1-phenanthren-9-yl-4-phenylpiperazine
CID 101487522
5-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 11176199
6-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-1,3-dihydroindol-2-one
CID 15054208
2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]benzoic acid
CID 15289956
3-[4-(2-phenylethyl)piperazin-1-yl]quinoline
CID 174498019
5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile
CID 23111514
4-(4-benzylpiperazin-1-yl)benzo[h]chromen-2-one
CID 155532553

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The IUPAC name of 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (CID 3044295) is 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one.
What is the SMILES notation for 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The canonical SMILES for 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one is O=c1c2ccccc2cc(N2CCN(CCc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The InChIKey is ALJSBRMVQLPCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c30-27-23-11-5-4-10-22(23)20-26(24-12-6-7-13-25(24)27)29-18-16-28(17-19-29)15-14-21-8-2-1-3-9-21/h1-13,20H,14-19H2.
What are the key properties of 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one has a molecular weight of 394.52 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-phenylethyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one is sourced from PubChem (CID 3044295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).