9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

C27H24N2O2 — CID 3044281

IUPAC9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESO=C(C1=CC2C=CC1C2)N1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1
InChIInChI=1S/C27H24N2O2/c30-26-21-6-2-1-5-19(21)17-25(22-7-3-4-8-23(22)26)28-11-13-29(14-12-28)27(31)24-16-18-9-10-20(24)15-18/h1-10,16-18,20H,11-15H2
InChIKeyJEZIQOZMMKRJTF-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.13
Rot. Bonds2

About 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (PubChem CID 3044281) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)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-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
PubChem CID3044281
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
SMILESO=C(C1=CC2C=CC1C2)N1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1
InChIInChI=1S/C27H24N2O2/c30-26-21-6-2-1-5-19(21)17-25(22-7-3-4-8-23(22)26)28-11-13-29(14-12-28)27(31)24-16-18-9-10-20(24)15-18/h1-10,16-18,20H,11-15H2
InChIKeyJEZIQOZMMKRJTF-UHFFFAOYSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)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

N,N-dimethyl-4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carboxamide
CID 3044285
4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-N-phenylpiperazine-1-carboxamide
CID 3044286
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
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
ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate
CID 3044287
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
1-phenanthren-9-yl-4-phenylpiperazine
CID 101487522
(2,5-difluorophenyl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 78802706
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 34229652
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 56810086
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 42874931
(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624

Frequently Asked Questions

What is the IUPAC name of 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)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-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one (CID 3044281) is 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)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-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)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-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one is O=C(C1=CC2C=CC1C2)N1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1.
What is the InChIKey of 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
The InChIKey is JEZIQOZMMKRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c30-26-21-6-2-1-5-19(21)17-25(22-7-3-4-8-23(22)26)28-11-13-29(14-12-28)27(31)24-16-18-9-10-20(24)15-18/h1-10,16-18,20H,11-15H2.
What are the key properties of 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one?
9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)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 408.50 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(bicyclo[2.2.1]hepta-2,5-diene-2-carbonyl)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 3044281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).