1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C24H40N4O3 — CID 140684692

IUPAC1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC4C(C3)NCN4C)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C24H40N4O3/c1-15-13-27(24(30)23-5-4-10-31-23)22-12-18(7-9-21(22)28(15)16(2)29)17-6-8-20-19(11-17)25-14-26(20)3/h15,17-23,25H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyCMLIUFYMKUZHES-BVTZYDBPSA-N
MW432.61 g/mol
LogP1.81
Rot. Bonds2

About 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684692) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684692
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC4C(C3)NCN4C)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C24H40N4O3/c1-15-13-27(24(30)23-5-4-10-31-23)22-12-18(7-9-21(22)28(15)16(2)29)17-6-8-20-19(11-17)25-14-26(20)3/h15,17-23,25H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeyCMLIUFYMKUZHES-BVTZYDBPSA-N
XLogP1.81
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone 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 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684692) is 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC4C(C3)NCN4C)CC2N(C(=O)C2CCCO2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is CMLIUFYMKUZHES-BVTZYDBPSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-15-13-27(24(30)23-5-4-10-31-23)22-12-18(7-9-21(22)28(15)16(2)29)17-6-8-20-19(11-17)25-14-26(20)3/h15,17-23,25H,4-14H2,1-3H3/t15-,17?,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 432.61 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-6-(1-methyl-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).