5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one

C41H63ClN2O3 — CID 144524672

IUPAC5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one
SMILESCCC12CCC(O)C(C)C1CCC1(C)CCCC3(C(=O)CN(CCN(C)C)Cc4ccc(Cl)cc4)CC(=O)C(C(C)C)=C3CCCC12
InChIInChI=1S/C41H63ClN2O3/c1-8-40-22-18-34(45)29(4)32(40)17-21-39(5)19-10-20-41(25-35(46)38(28(2)3)33(41)11-9-12-36(39)40)37(47)27-44(24-23-43(6)7)26-30-13-15-31(42)16-14-30/h13-16,28-29,32,34,36,45H,8-12,17-27H2,1-7H3
InChIKeyXISQHRBHAXUVHY-UHFFFAOYSA-N
MW667.42 g/mol
LogP8.76
Rot. Bonds10

About 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one

5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one (PubChem CID 144524672) has the molecular formula C41H63ClN2O3 and a molecular weight of 667.42 g/mol. Its IUPAC name is 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one.

Molecular Properties

Compound Name5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one
PubChem CID144524672
Molecular FormulaC41H63ClN2O3
Molecular Weight667.42 g/mol
Exact Mass666.45
IUPAC Name5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one
SMILESCCC12CCC(O)C(C)C1CCC1(C)CCCC3(C(=O)CN(CCN(C)C)Cc4ccc(Cl)cc4)CC(=O)C(C(C)C)=C3CCCC12
InChIInChI=1S/C41H63ClN2O3/c1-8-40-22-18-34(45)29(4)32(40)17-21-39(5)19-10-20-41(25-35(46)38(28(2)3)33(41)11-9-12-36(39)40)37(47)27-44(24-23-43(6)7)26-30-13-15-31(42)16-14-30/h13-16,28-29,32,34,36,45H,8-12,17-27H2,1-7H3
InChIKeyXISQHRBHAXUVHY-UHFFFAOYSA-N
XLogP8.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.42
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one 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 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one?
The IUPAC name of 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one (CID 144524672) is 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one.
What is the SMILES notation for 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one?
The canonical SMILES for 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one is CCC12CCC(O)C(C)C1CCC1(C)CCCC3(C(=O)CN(CCN(C)C)Cc4ccc(Cl)cc4)CC(=O)C(C(C)C)=C3CCCC12.
What is the InChIKey of 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one?
The InChIKey is XISQHRBHAXUVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63ClN2O3/c1-8-40-22-18-34(45)29(4)32(40)17-21-39(5)19-10-20-41(25-35(46)38(28(2)3)33(41)11-9-12-36(39)40)37(47)27-44(24-23-43(6)7)26-30-13-15-31(42)16-14-30/h13-16,28-29,32,34,36,45H,8-12,17-27H2,1-7H3.
What are the key properties of 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one?
5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one has a molecular weight of 667.42 g/mol, XLogP of 8.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetyl]-14-ethyl-17-hydroxy-1,18-dimethyl-8-propan-2-yltetracyclo[11.8.0.05,9.014,19]henicos-8-en-7-one is sourced from PubChem (CID 144524672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).