N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide

C22H31NO2 — CID 134142633

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide
SMILESCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12
InChIInChI=1S/C22H31NO2/c1-14(2)16-7-8-18-17(11-16)19(25)12-20-21(4,13-23-15(3)24)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3,(H,23,24)/t20-,21-,22+/m0/s1
InChIKeyBABSQMCOJATJDI-FDFHNCONSA-N
MW341.50 g/mol
LogP4.60
Rot. Bonds3

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide

N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide (PubChem CID 134142633) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide
PubChem CID134142633
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide
SMILESCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12
InChIInChI=1S/C22H31NO2/c1-14(2)16-7-8-18-17(11-16)19(25)12-20-21(4,13-23-15(3)24)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3,(H,23,24)/t20-,21-,22+/m0/s1
InChIKeyBABSQMCOJATJDI-FDFHNCONSA-N
XLogP4.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide 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 N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide (CID 134142633) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide is CC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide?
The InChIKey is BABSQMCOJATJDI-FDFHNCONSA-N. The full InChI is InChI=1S/C22H31NO2/c1-14(2)16-7-8-18-17(11-16)19(25)12-20-21(4,13-23-15(3)24)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3,(H,23,24)/t20-,21-,22+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide has a molecular weight of 341.50 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl]acetamide is sourced from PubChem (CID 134142633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).