4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C27H40N2O4 — CID 66838173

IUPAC4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CNCc3cccc([N+](=O)[O-])c3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C27H40N2O4/c1-18-7-8-24-23(16-28-15-19-5-4-6-21(13-19)29(32)33)25(10-12-26(18,24)2)27(3)11-9-22(31)14-20(27)17-30/h4-6,13,20,22-25,28,30-31H,1,7-12,14-17H2,2-3H3
InChIKeyQDIPVTKYOKZIJY-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.84
Rot. Bonds7

About 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 66838173) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID66838173
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CNCc3cccc([N+](=O)[O-])c3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C27H40N2O4/c1-18-7-8-24-23(16-28-15-19-5-4-6-21(13-19)29(32)33)25(10-12-26(18,24)2)27(3)11-9-22(31)14-20(27)17-30/h4-6,13,20,22-25,28,30-31H,1,7-12,14-17H2,2-3H3
InChIKeyQDIPVTKYOKZIJY-UHFFFAOYSA-N
XLogP4.84
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol 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

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722877
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[2-(4-nitrophenyl)ethylamino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156018930
3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
CID 66838123
5-[4-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838201
5-[2-hydroxy-1-methyl-2-[2-[3-(trifluoromethyl)anilino]ethyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 89077151
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 90838014
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 11466035
5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838129
4-[7a-methyl-4-[2-(3-methylanilino)ethyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838140
4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-[(3-methylanilino)methyl]cyclohexan-1-ol
CID 66838144
4-[7a-methyl-4-[(3-methylanilino)methyl]-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838162
3-[(3-ethylanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
CID 69636429

Frequently Asked Questions

What is the IUPAC name of 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 66838173) is 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CCC2C(CNCc3cccc([N+](=O)[O-])c3)C(C3(C)CCC(O)CC3CO)CCC12C.
What is the InChIKey of 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is QDIPVTKYOKZIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-18-7-8-24-23(16-28-15-19-5-4-6-21(13-19)29(32)33)25(10-12-26(18,24)2)27(3)11-9-22(31)14-20(27)17-30/h4-6,13,20,22-25,28,30-31H,1,7-12,14-17H2,2-3H3.
What are the key properties of 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 456.63 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 66838173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).