[6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol

C28H40N2O — CID 153351239

IUPAC[6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol
SMILESC=Cc1ccc(/N=C/C2=C(N)CC(CO)C(C)(C3CCC4(C)C(C)CCC4C3)C2)cc1
InChIInChI=1S/C28H40N2O/c1-5-20-7-10-25(11-8-20)30-17-21-16-28(4,24(18-31)15-26(21)29)23-12-13-27(3)19(2)6-9-22(27)14-23/h5,7-8,10-11,17,19,22-24,31H,1,6,9,12-16,18,29H2,2-4H3/b30-17+
InChIKeyXGCJYTZWMPCBMV-OCSSWDANSA-N
MW420.64 g/mol
LogP6.51
Rot. Bonds5

About [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol

[6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol (PubChem CID 153351239) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Name[6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol
PubChem CID153351239
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Name[6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol
SMILESC=Cc1ccc(/N=C/C2=C(N)CC(CO)C(C)(C3CCC4(C)C(C)CCC4C3)C2)cc1
InChIInChI=1S/C28H40N2O/c1-5-20-7-10-25(11-8-20)30-17-21-16-28(4,24(18-31)15-26(21)29)23-12-13-27(3)19(2)6-9-22(27)14-23/h5,7-8,10-11,17,19,22-24,31H,1,6,9,12-16,18,29H2,2-4H3/b30-17+
InChIKeyXGCJYTZWMPCBMV-OCSSWDANSA-N
XLogP6.51
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol?
The IUPAC name of [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol (CID 153351239) is [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol.
What is the SMILES notation for [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol?
The canonical SMILES for [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol is C=Cc1ccc(/N=C/C2=C(N)CC(CO)C(C)(C3CCC4(C)C(C)CCC4C3)C2)cc1.
What is the InChIKey of [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol?
The InChIKey is XGCJYTZWMPCBMV-OCSSWDANSA-N. The full InChI is InChI=1S/C28H40N2O/c1-5-20-7-10-25(11-8-20)30-17-21-16-28(4,24(18-31)15-26(21)29)23-12-13-27(3)19(2)6-9-22(27)14-23/h5,7-8,10-11,17,19,22-24,31H,1,6,9,12-16,18,29H2,2-4H3/b30-17+.
What are the key properties of [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol?
[6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol has a molecular weight of 420.64 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-3-amino-4-[(4-ethenylphenyl)iminomethyl]-6-methylcyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 153351239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).