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

C26H45N3O6S — CID 140684460

IUPACcyclohexyl (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)OC2CCCCC2)C[C@H](C)N3C(C)=O)CC1NS(C)(=O)=O
InChIInChI=1S/C26H45N3O6S/c1-17-16-28(26(31)35-21-8-6-5-7-9-21)24-15-20(10-12-23(24)29(17)18(2)30)19-11-13-25(34-3)22(14-19)27-36(4,32)33/h17,19-25,27H,5-16H2,1-4H3/t17-,19?,20?,22?,23?,24?,25?/m0/s1
InChIKeyPUMHGJBLSGGNKR-MXLUVMSTSA-N
MW527.73 g/mol
LogP3.28
Rot. Bonds5

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

cyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684460) has the molecular formula C26H45N3O6S and a molecular weight of 527.73 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684460
Molecular FormulaC26H45N3O6S
Molecular Weight527.73 g/mol
Exact Mass527.30
IUPAC Namecyclohexyl (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)OC2CCCCC2)C[C@H](C)N3C(C)=O)CC1NS(C)(=O)=O
InChIInChI=1S/C26H45N3O6S/c1-17-16-28(26(31)35-21-8-6-5-7-9-21)24-15-20(10-12-23(24)29(17)18(2)30)19-11-13-25(34-3)22(14-19)27-36(4,32)33/h17,19-25,27H,5-16H2,1-4H3/t17-,19?,20?,22?,23?,24?,25?/m0/s1
InChIKeyPUMHGJBLSGGNKR-MXLUVMSTSA-N
XLogP3.28
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (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 cyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684460) is cyclohexyl (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 cyclohexyl (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 cyclohexyl (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)OC2CCCCC2)C[C@H](C)N3C(C)=O)CC1NS(C)(=O)=O.
What is the InChIKey of cyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is PUMHGJBLSGGNKR-MXLUVMSTSA-N. The full InChI is InChI=1S/C26H45N3O6S/c1-17-16-28(26(31)35-21-8-6-5-7-9-21)24-15-20(10-12-23(24)29(17)18(2)30)19-11-13-25(34-3)22(14-19)27-36(4,32)33/h17,19-25,27H,5-16H2,1-4H3/t17-,19?,20?,22?,23?,24?,25?/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclohexyl (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 527.73 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (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 140684460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).