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

C25H33NO2 — CID 90737936

IUPAC1-(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
SMILES[H]/N=C(\C(=O)C(=O)C1=CCCCC2CCCCC12)C1=C2CC1=CC(C)CC(C)C2
InChIInChI=1S/C25H33NO2/c1-15-11-16(2)13-19-14-18(12-15)22(19)23(26)25(28)24(27)21-10-6-4-8-17-7-3-5-9-20(17)21/h10,12,15-17,20,26H,3-9,11,13-14H2,1-2H3/b18-12?,26-23-
InChIKeySSAJSSBIYIJRBC-OLPDVOMESA-N
MW379.54 g/mol
LogP5.75
Rot. Bonds4

About 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

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 (PubChem CID 90737936) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID90737936
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name1-(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
SMILES[H]/N=C(\C(=O)C(=O)C1=CCCCC2CCCCC12)C1=C2CC1=CC(C)CC(C)C2
InChIInChI=1S/C25H33NO2/c1-15-11-16(2)13-19-14-18(12-15)22(19)23(26)25(28)24(27)21-10-6-4-8-17-7-3-5-9-20(17)21/h10,12,15-17,20,26H,3-9,11,13-14H2,1-2H3/b18-12?,26-23-
InChIKeySSAJSSBIYIJRBC-OLPDVOMESA-N
XLogP5.75
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C(=O)C(=O)C1=CCCCC2CCCCC12)C1=C2CC1=CC(C)CC(C)C2.
What is the InChIKey of 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?
The InChIKey is SSAJSSBIYIJRBC-OLPDVOMESA-N. The full InChI is InChI=1S/C25H33NO2/c1-15-11-16(2)13-19-14-18(12-15)22(19)23(26)25(28)24(27)21-10-6-4-8-17-7-3-5-9-20(17)21/h10,12,15-17,20,26H,3-9,11,13-14H2,1-2H3/b18-12?,26-23-.
What are the key properties of 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?
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 has a molecular weight of 379.54 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90737936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).