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

C26H40N2O2 — CID 123360673

IUPAC4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CNCc3ccncc3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C26H40N2O2/c1-18-4-5-23-22(16-28-15-19-8-12-27-13-9-19)24(7-11-25(18,23)2)26(3)10-6-21(30)14-20(26)17-29/h8-9,12-13,20-24,28-30H,1,4-7,10-11,14-17H2,2-3H3
InChIKeyTZBXVULPVWSROB-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.33
Rot. Bonds6

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

4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 123360673) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID123360673
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CNCc3ccncc3)C(C3(C)CCC(O)CC3CO)CCC12C
InChIInChI=1S/C26H40N2O2/c1-18-4-5-23-22(16-28-15-19-8-12-27-13-9-19)24(7-11-25(18,23)2)26(3)10-6-21(30)14-20(26)17-29/h8-9,12-13,20-24,28-30H,1,4-7,10-11,14-17H2,2-3H3
InChIKeyTZBXVULPVWSROB-UHFFFAOYSA-N
XLogP4.33
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 123360673) is 4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)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-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CCC2C(CNCc3ccncc3)C(C3(C)CCC(O)CC3CO)CCC12C.
What is the InChIKey of 4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is TZBXVULPVWSROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-18-4-5-23-22(16-28-15-19-8-12-27-13-9-19)24(7-11-25(18,23)2)26(3)10-6-21(30)14-20(26)17-29/h8-9,12-13,20-24,28-30H,1,4-7,10-11,14-17H2,2-3H3.
What are the key properties of 4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 412.62 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 123360673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).