oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C25H43N3O7S — CID 140684354

IUPACoxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(C2CCC3C(C2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)CC1NS(C)(=O)=O
InChIInChI=1S/C25H43N3O7S/c1-16-15-27(25(30)35-20-9-11-34-12-10-20)23-14-19(5-7-22(23)28(16)17(2)29)18-6-8-24(33-3)21(13-18)26-36(4,31)32/h16,18-24,26H,5-15H2,1-4H3/t16-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyCHTDPEBYPRRRPN-UEOXUCJTSA-N
MW529.70 g/mol
LogP2.12
Rot. Bonds5

About oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684354) has the molecular formula C25H43N3O7S and a molecular weight of 529.70 g/mol. Its IUPAC name is oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684354
Molecular FormulaC25H43N3O7S
Molecular Weight529.70 g/mol
Exact Mass529.28
IUPAC Nameoxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(C2CCC3C(C2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)CC1NS(C)(=O)=O
InChIInChI=1S/C25H43N3O7S/c1-16-15-27(25(30)35-20-9-11-34-12-10-20)23-14-19(5-7-22(23)28(16)17(2)29)18-6-8-24(33-3)21(13-18)26-36(4,31)32/h16,18-24,26H,5-15H2,1-4H3/t16-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyCHTDPEBYPRRRPN-UEOXUCJTSA-N
XLogP2.12
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-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 oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684354) is oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1CCC(C2CCC3C(C2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)CC1NS(C)(=O)=O.
What is the InChIKey of oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is CHTDPEBYPRRRPN-UEOXUCJTSA-N. The full InChI is InChI=1S/C25H43N3O7S/c1-16-15-27(25(30)35-20-9-11-34-12-10-20)23-14-19(5-7-22(23)28(16)17(2)29)18-6-8-24(33-3)21(13-18)26-36(4,31)32/h16,18-24,26H,5-15H2,1-4H3/t16-,18?,19?,21?,22?,23?,24?/m0/s1.
What are the key properties of oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 529.70 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).