methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C22H29Cl2N3O3 — CID 86280667

IUPACmethyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIInChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1
InChIKeyPAVYSOUZQLFNIW-IRFCIJBXSA-N
MW454.40 g/mol
LogP3.83
Rot. Bonds3

About methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 86280667) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID86280667
Molecular FormulaC22H29Cl2N3O3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC Namemethyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIInChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1
InChIKeyPAVYSOUZQLFNIW-IRFCIJBXSA-N
XLogP3.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate 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 methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 86280667) is methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21.
What is the InChIKey of methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is PAVYSOUZQLFNIW-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1.
What are the key properties of methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 454.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 86280667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).