4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile

C30H40N2O2 — CID 143880691

IUPAC4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESC=NC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C30H40N2O2/c1-26(2)12-13-30(32-7)11-8-19-24(20(30)16-26)21(33)14-23-28(19,5)10-9-22-27(3,4)25(34)18(17-31)15-29(22,23)6/h14-15,19-20,22,24H,7-13,16H2,1-6H3
InChIKeyFXONSOORRRANCS-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.27
Rot. Bonds1

About 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile

4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile (PubChem CID 143880691) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile
PubChem CID143880691
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESC=NC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C30H40N2O2/c1-26(2)12-13-30(32-7)11-8-19-24(20(30)16-26)21(33)14-23-28(19,5)10-9-22-27(3,4)25(34)18(17-31)15-29(22,23)6/h14-15,19-20,22,24H,7-13,16H2,1-6H3
InChIKeyFXONSOORRRANCS-UHFFFAOYSA-N
XLogP6.27
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate
CID 138653668
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
N-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)-2,2,2-trifluoroacetamide
CID 134527079
N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
CID 155470520
(4aR,6aS,6aS,6bR,8aS,14bS)-8a-isocyanato-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 134527076
3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate
CID 144797089
dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
CID 138654151
methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138653661
8a-ethyl-4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 138567769
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2,8a-dicarbonitrile;ethane
CID 143681024

Frequently Asked Questions

What is the IUPAC name of 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile?
The IUPAC name of 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile (CID 143880691) is 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile is C=NC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2.
What is the InChIKey of 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile?
The InChIKey is FXONSOORRRANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-26(2)12-13-30(32-7)11-8-19-24(20(30)16-26)21(33)14-23-28(19,5)10-9-22-27(3,4)25(34)18(17-31)15-29(22,23)6/h14-15,19-20,22,24H,7-13,16H2,1-6H3.
What are the key properties of 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile?
4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile has a molecular weight of 460.66 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6a,11,11,14b-hexamethyl-8a-(methylideneamino)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 143880691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).