7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide

C32H40N2O2 — CID 44519200

IUPAC7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide
SMILESCc1ccc(C2C=CC3CCCC(C(=O)Nc4ccc(C)c(OCCN5CCCC5)c4)=C3CC2)cc1
InChIInChI=1S/C32H40N2O2/c1-23-8-11-25(12-9-23)26-13-14-27-6-5-7-30(29(27)17-15-26)32(35)33-28-16-10-24(2)31(22-28)36-21-20-34-18-3-4-19-34/h8-14,16,22,26-27H,3-7,15,17-21H2,1-2H3,(H,33,35)
InChIKeyNBHWZJNOGFAYTE-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.95
Rot. Bonds7

About 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide

7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide (PubChem CID 44519200) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide
PubChem CID44519200
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide
SMILESCc1ccc(C2C=CC3CCCC(C(=O)Nc4ccc(C)c(OCCN5CCCC5)c4)=C3CC2)cc1
InChIInChI=1S/C32H40N2O2/c1-23-8-11-25(12-9-23)26-13-14-27-6-5-7-30(29(27)17-15-26)32(35)33-28-16-10-24(2)31(22-28)36-21-20-34-18-3-4-19-34/h8-14,16,22,26-27H,3-7,15,17-21H2,1-2H3,(H,33,35)
InChIKeyNBHWZJNOGFAYTE-UHFFFAOYSA-N
XLogP6.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide 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 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide?
The IUPAC name of 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide (CID 44519200) is 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide is Cc1ccc(C2C=CC3CCCC(C(=O)Nc4ccc(C)c(OCCN5CCCC5)c4)=C3CC2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide?
The InChIKey is NBHWZJNOGFAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-23-8-11-25(12-9-23)26-13-14-27-6-5-7-30(29(27)17-15-26)32(35)33-28-16-10-24(2)31(22-28)36-21-20-34-18-3-4-19-34/h8-14,16,22,26-27H,3-7,15,17-21H2,1-2H3,(H,33,35).
What are the key properties of 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide?
7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide has a molecular weight of 484.68 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[4-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4,4a,7,8,9-hexahydro-2H-benzo[7]annulene-1-carboxamide is sourced from PubChem (CID 44519200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).