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

C27H41NO2 — CID 66838144

IUPAC4-[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
SMILESC=C1CCC2C(CO)C(C3(C)CCC(O)CC3CNc3cccc(C)c3)CCC12C
InChIInChI=1S/C27H41NO2/c1-18-6-5-7-21(14-18)28-16-20-15-22(30)10-12-27(20,4)25-11-13-26(3)19(2)8-9-24(26)23(25)17-29/h5-7,14,20,22-25,28-30H,2,8-13,15-17H2,1,3-4H3
InChIKeyYQJHDQGFMZEABS-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.57
Rot. Bonds5

About 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

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 (PubChem CID 66838144) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID66838144
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name4-[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
SMILESC=C1CCC2C(CO)C(C3(C)CCC(O)CC3CNc3cccc(C)c3)CCC12C
InChIInChI=1S/C27H41NO2/c1-18-6-5-7-21(14-18)28-16-20-15-22(30)10-12-27(20,4)25-11-13-26(3)19(2)8-9-24(26)23(25)17-29/h5-7,14,20,22-25,28-30H,2,8-13,15-17H2,1,3-4H3
InChIKeyYQJHDQGFMZEABS-UHFFFAOYSA-N
XLogP5.57
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

cis-(1S,5R)-3,3,5-trimethyl-5-[[3-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 70681012
(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163777270
(1R,2S,10S,12S,13R,16R,18R)-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol
CID 46871719
US20230322846, Example 505
CID 146660107
US20230322846, Example 25
CID 146628332
US20230322846, Example 497
CID 146628580
US20230322846, Example 254
CID 169292424
US20230322846, Example 202
CID 169292475
US20230322846, Example 201
CID 169292526
US20230322846, Example 496
CID 169423060
(1R,3aR,4R,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71720763
(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-anilinopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102530803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC2C(CO)C(C3(C)CCC(O)CC3CNc3cccc(C)c3)CCC12C.
What is the InChIKey of 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?
The InChIKey is YQJHDQGFMZEABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-18-6-5-7-21(14-18)28-16-20-15-22(30)10-12-27(20,4)25-11-13-26(3)19(2)8-9-24(26)23(25)17-29/h5-7,14,20,22-25,28-30H,2,8-13,15-17H2,1,3-4H3.
What are the key properties of 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?
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 has a molecular weight of 411.63 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66838144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).