4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C25H40N2O2 — CID 123848329

IUPAC4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESCC1(C)CCC2=C1CCC(C1(C)CCC(O)CC1CO)C2CNCc1ccc[nH]1
InChIInChI=1S/C25H40N2O2/c1-24(2)10-9-20-21(15-26-14-18-5-4-12-27-18)23(7-6-22(20)24)25(3)11-8-19(29)13-17(25)16-28/h4-5,12,17,19,21,23,26-29H,6-11,13-16H2,1-3H3
InChIKeyTUKLLXZQUDLMOY-UHFFFAOYSA-N
MW400.61 g/mol
LogP4.41
Rot. Bonds6

About 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 123848329) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID123848329
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESCC1(C)CCC2=C1CCC(C1(C)CCC(O)CC1CO)C2CNCc1ccc[nH]1
InChIInChI=1S/C25H40N2O2/c1-24(2)10-9-20-21(15-26-14-18-5-4-12-27-18)23(7-6-22(20)24)25(3)11-8-19(29)13-17(25)16-28/h4-5,12,17,19,21,23,26-29H,6-11,13-16H2,1-3H3
InChIKeyTUKLLXZQUDLMOY-UHFFFAOYSA-N
XLogP4.41
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 123848329) is 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is CC1(C)CCC2=C1CCC(C1(C)CCC(O)CC1CO)C2CNCc1ccc[nH]1.
What is the InChIKey of 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is TUKLLXZQUDLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-24(2)10-9-20-21(15-26-14-18-5-4-12-27-18)23(7-6-22(20)24)25(3)11-8-19(29)13-17(25)16-28/h4-5,12,17,19,21,23,26-29H,6-11,13-16H2,1-3H3.
What are the key properties of 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 400.61 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-dimethyl-4-[(1H-pyrrol-2-ylmethylamino)methyl]-2,3,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 123848329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).