6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C34H54N2O2 — CID 69432261

IUPAC6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(CN3CCC(N4CCCC4)CC3)CC21
InChIInChI=1S/C34H54N2O2/c1-6-7-8-9-16-33(2,3)26-22-30(37)32-28-21-25(12-13-29(28)34(4,5)38-31(32)23-26)24-35-19-14-27(15-20-35)36-17-10-11-18-36/h12,22-23,27-29,37H,6-11,13-21,24H2,1-5H3
InChIKeyNPBOMRXAQOXZHX-UHFFFAOYSA-N
MW522.82 g/mol
LogP7.79
Rot. Bonds9

About 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 69432261) has the molecular formula C34H54N2O2 and a molecular weight of 522.82 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID69432261
Molecular FormulaC34H54N2O2
Molecular Weight522.82 g/mol
Exact Mass522.42
IUPAC Name6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(CN3CCC(N4CCCC4)CC3)CC21
InChIInChI=1S/C34H54N2O2/c1-6-7-8-9-16-33(2,3)26-22-30(37)32-28-21-25(12-13-29(28)34(4,5)38-31(32)23-26)24-35-19-14-27(15-20-35)36-17-10-11-18-36/h12,22-23,27-29,37H,6-11,13-21,24H2,1-5H3
InChIKeyNPBOMRXAQOXZHX-UHFFFAOYSA-N
XLogP7.79
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 69432261) is 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(CN3CCC(N4CCCC4)CC3)CC21.
What is the InChIKey of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is NPBOMRXAQOXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O2/c1-6-7-8-9-16-33(2,3)26-22-30(37)32-28-21-25(12-13-29(28)34(4,5)38-31(32)23-26)24-35-19-14-27(15-20-35)36-17-10-11-18-36/h12,22-23,27-29,37H,6-11,13-21,24H2,1-5H3.
What are the key properties of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 522.82 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 69432261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).