1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol

C45H70F3NO — CID 123384695

IUPAC1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
SMILESC=C(C1C=CC(CCC2CCCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(N)C2=CCC(C3CC(C)CC4=CC4C3)CCC2C)C1
InChIInChI=1S/C45H70F3NO/c1-27-7-6-8-32(12-9-27)13-16-34-17-18-35(26-42(34)45(46,47)48)31(5)44(50)36-15-11-30(4)41(25-36)43(49)40-20-19-33(14-10-29(40)3)37-21-28(2)22-38-24-39(38)23-37/h17-18,20,24,27-30,32-37,39,41-44,50H,5-16,19,21-23,25-26,49H2,1-4H3
InChIKeyNKVVYBBCYIZLGG-UHFFFAOYSA-N
MW698.05 g/mol
LogP12.01
Rot. Bonds9

About 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol

1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol (PubChem CID 123384695) has the molecular formula C45H70F3NO and a molecular weight of 698.05 g/mol. Its IUPAC name is 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
PubChem CID123384695
Molecular FormulaC45H70F3NO
Molecular Weight698.05 g/mol
Exact Mass697.54
IUPAC Name1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
SMILESC=C(C1C=CC(CCC2CCCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(N)C2=CCC(C3CC(C)CC4=CC4C3)CCC2C)C1
InChIInChI=1S/C45H70F3NO/c1-27-7-6-8-32(12-9-27)13-16-34-17-18-35(26-42(34)45(46,47)48)31(5)44(50)36-15-11-30(4)41(25-36)43(49)40-20-19-33(14-10-29(40)3)37-21-28(2)22-38-24-39(38)23-37/h17-18,20,24,27-30,32-37,39,41-44,50H,5-16,19,21-23,25-26,49H2,1-4H3
InChIKeyNKVVYBBCYIZLGG-UHFFFAOYSA-N
XLogP12.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.05
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-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

Related Compounds

1-[5-[(2-Aminocyclohexyl)methyl]-4-methylcyclohexen-1-yl]-4-[4-[(4-ethylcyclohept-3-en-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]but-2-en-1-ol
CID 123710874
2-[3-[3-Amino-3-(6-ethyl-3-methylcyclohexen-1-yl)propyl]-4-(hydroxymethyl)cyclohexyl]-1-[4-[2-(4-methylcycloheptyl)ethyl]-3-(trifluoromethyl)cyclohexyl]ethanol
CID 123744796
2-[4-[Amino-[5-[1-hydroxy-4-[4-(3-propylhept-2-enyl)-3-(trifluoromethyl)cyclohexyl]but-2-enyl]-2-methylcyclohexyl]methyl]-5-prop-2-enylcyclohept-3-en-1-yl]pent-4-enylcyanamide
CID 123828239

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol (CID 123384695) is 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol is C=C(C1C=CC(CCC2CCCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(N)C2=CCC(C3CC(C)CC4=CC4C3)CCC2C)C1.
What is the InChIKey of 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol?
The InChIKey is NKVVYBBCYIZLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70F3NO/c1-27-7-6-8-32(12-9-27)13-16-34-17-18-35(26-42(34)45(46,47)48)31(5)44(50)36-15-11-30(4)41(25-36)43(49)40-20-19-33(14-10-29(40)3)37-21-28(2)22-38-24-39(38)23-37/h17-18,20,24,27-30,32-37,39,41-44,50H,5-16,19,21-23,25-26,49H2,1-4H3.
What are the key properties of 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol?
1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol has a molecular weight of 698.05 g/mol, XLogP of 12.01, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-[7-methyl-4-(5-methyl-3-bicyclo[5.1.0]oct-7-enyl)cyclohepten-1-yl]methyl]-4-methylcyclohexyl]-2-[4-[2-(4-methylcycloheptyl)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 123384695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).