(E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione

C26H41NO2 — CID 91195423

IUPAC(E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione
SMILES[H]/N=C(/C(=O)/C(C)=C/C(=O)C1CCCC2CCCCC2CCC1)C1CCCCCC1
InChIInChI=1S/C26H41NO2/c1-19(26(29)25(27)23-12-4-2-3-5-13-23)18-24(28)22-16-8-14-20-10-6-7-11-21(20)15-9-17-22/h18,20-23,27H,2-17H2,1H3/b19-18+,27-25+
InChIKeyXYLNYJOZWIBWOI-ZSVMZQBZSA-N
MW399.62 g/mol
LogP6.84
Rot. Bonds5

About (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione

(E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione (PubChem CID 91195423) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione
PubChem CID91195423
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name(E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione
SMILES[H]/N=C(/C(=O)/C(C)=C/C(=O)C1CCCC2CCCCC2CCC1)C1CCCCCC1
InChIInChI=1S/C26H41NO2/c1-19(26(29)25(27)23-12-4-2-3-5-13-23)18-24(28)22-16-8-14-20-10-6-7-11-21(20)15-9-17-22/h18,20-23,27H,2-17H2,1H3/b19-18+,27-25+
InChIKeyXYLNYJOZWIBWOI-ZSVMZQBZSA-N
XLogP6.84
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione with MolForge

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Related Compounds

1-(2,3,4,4a,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-yl)-3-(3,5-dimethyl-8-bicyclo[5.1.1]nona-1,7-dienyl)-3-iminopropane-1,2-dione
CID 90737936
8-Imino-9-methyl-2-[(2-propylcyclohexyl)methyl]dec-1-en-3-one
CID 90933944
1-(1,2,3,4,4a,5,6,9,10,10a-Decahydrobenzo[8]annulen-7-yl)-6-imino-7,7-dimethyloctane-1,5-dione
CID 91045740
2-Imino-6,10-dimethyl-4-(2-methylhex-4-enyl)undec-4-ene-3,8-dione
CID 123665049
3-[3-(3-Imino-4-oxocyclopentyl)butyl]-4-methylcyclohex-2-en-1-one
CID 129082871
(1S,2R,14R)-14-ethanimidoyl-2,11-dimethyltricyclo[8.7.0.02,7]heptadec-6-en-5-one
CID 139474556
4-imino-2,5,6-trimethyl-3-[(E)-3-methylhex-2-enyl]cyclohex-2-en-1-one
CID 163456522
5-butyl-2-[(1R,6R)-6-ethanimidoyl-3-methylcyclohex-2-en-1-yl]-3-methylcyclohexa-2,5-diene-1,4-dione
CID 167109489

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione?
The IUPAC name of (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione (CID 91195423) is (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione is [H]/N=C(/C(=O)/C(C)=C/C(=O)C1CCCC2CCCCC2CCC1)C1CCCCCC1.
What is the InChIKey of (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione?
The InChIKey is XYLNYJOZWIBWOI-ZSVMZQBZSA-N. The full InChI is InChI=1S/C26H41NO2/c1-19(26(29)25(27)23-12-4-2-3-5-13-23)18-24(28)22-16-8-14-20-10-6-7-11-21(20)15-9-17-22/h18,20-23,27H,2-17H2,1H3/b19-18+,27-25+.
What are the key properties of (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione?
(E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione has a molecular weight of 399.62 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)-5-cycloheptyl-5-imino-3-methylpent-2-ene-1,4-dione is sourced from PubChem (CID 91195423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).