4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine

C27H42N2O4 — CID 144706232

IUPAC4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine
SMILESC=C1CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H32O2.C8H10N2O2/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-9-6-7-2-4-8(5-3-7)10(11)12/h14-17,20-21H,1,4-12H2,2-3H3;2-5,9H,6H2,1H3
InChIKeyPJIIZHKAVXCVSH-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.23
Rot. Bonds5

About 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine

4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine (PubChem CID 144706232) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound Name4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine
PubChem CID144706232
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine
SMILESC=C1CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H32O2.C8H10N2O2/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-9-6-7-2-4-8(5-3-7)10(11)12/h14-17,20-21H,1,4-12H2,2-3H3;2-5,9H,6H2,1H3
InChIKeyPJIIZHKAVXCVSH-UHFFFAOYSA-N
XLogP5.23
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.23
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'}

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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
N-[1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 44265458
(4R)-N-[(4-nitrophenyl)methyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155523827
(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 5472101
(3S,8R,9S,10R,13S,14S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 9572444
(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5472376
16-(4-Nitrobenzylidene)androst-5-ene-3,17-diol
CID 5738098
10,13-Dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2940480
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-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
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-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine?
The IUPAC name of 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine (CID 144706232) is 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine?
The canonical SMILES for 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine is C=C1CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine?
The InChIKey is PJIIZHKAVXCVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C8H10N2O2/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-9-6-7-2-4-8(5-3-7)10(11)12/h14-17,20-21H,1,4-12H2,2-3H3;2-5,9H,6H2,1H3.
What are the key properties of 4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine?
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine has a molecular weight of 458.64 g/mol, XLogP of 5.23, 5 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-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N-methyl-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 144706232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).