(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane

C25H40N2O3 — CID 176681493

IUPAC(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
SMILESCCC.COc1ccccc1[C@@H](N)CC(=O)N1CC(C2CCCCC2)C[C@H]1C(C)=O
InChIInChI=1S/C22H32N2O3.C3H8/c1-15(25)20-12-17(16-8-4-3-5-9-16)14-24(20)22(26)13-19(23)18-10-6-7-11-21(18)27-2;1-3-2/h6-7,10-11,16-17,19-20H,3-5,8-9,12-14,23H2,1-2H3;3H2,1-2H3/t17?,19-,20-;/m0./s1
InChIKeyMDAXNPLPXFJRGE-MFASIEQFSA-N
MW416.61 g/mol
LogP4.89
Rot. Bonds6

About (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane

(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane (PubChem CID 176681493) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
PubChem CID176681493
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
SMILESCCC.COc1ccccc1[C@@H](N)CC(=O)N1CC(C2CCCCC2)C[C@H]1C(C)=O
InChIInChI=1S/C22H32N2O3.C3H8/c1-15(25)20-12-17(16-8-4-3-5-9-16)14-24(20)22(26)13-19(23)18-10-6-7-11-21(18)27-2;1-3-2/h6-7,10-11,16-17,19-20H,3-5,8-9,12-14,23H2,1-2H3;3H2,1-2H3/t17?,19-,20-;/m0./s1
InChIKeyMDAXNPLPXFJRGE-MFASIEQFSA-N
XLogP4.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane 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 (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
The IUPAC name of (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane (CID 176681493) is (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane.
What is the SMILES notation for (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
The canonical SMILES for (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane is CCC.COc1ccccc1[C@@H](N)CC(=O)N1CC(C2CCCCC2)C[C@H]1C(C)=O.
What is the InChIKey of (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
The InChIKey is MDAXNPLPXFJRGE-MFASIEQFSA-N. The full InChI is InChI=1S/C22H32N2O3.C3H8/c1-15(25)20-12-17(16-8-4-3-5-9-16)14-24(20)22(26)13-19(23)18-10-6-7-11-21(18)27-2;1-3-2/h6-7,10-11,16-17,19-20H,3-5,8-9,12-14,23H2,1-2H3;3H2,1-2H3/t17?,19-,20-;/m0./s1.
What are the key properties of (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane has a molecular weight of 416.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane is sourced from PubChem (CID 176681493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).