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

C28H46N2O5S — CID 140684365

IUPACcyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(=O)(=O)CC4CC4)CC3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C28H46N2O5S/c1-19-17-29(28(32)35-24-6-4-3-5-7-24)27-16-23(12-15-26(27)30(19)20(2)31)22-10-13-25(14-11-22)36(33,34)18-21-8-9-21/h19,21-27H,3-18H2,1-2H3/t19-,22?,23?,25?,26?,27?/m0/s1
InChIKeyZQOAZHCBYIHXJG-JTHIMYQISA-N
MW522.75 g/mol
LogP4.93
Rot. Bonds5

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

cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684365) has the molecular formula C28H46N2O5S and a molecular weight of 522.75 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684365
Molecular FormulaC28H46N2O5S
Molecular Weight522.75 g/mol
Exact Mass522.31
IUPAC Namecyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(=O)(=O)CC4CC4)CC3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C28H46N2O5S/c1-19-17-29(28(32)35-24-6-4-3-5-7-24)27-16-23(12-15-26(27)30(19)20(2)31)22-10-13-25(14-11-22)36(33,34)18-21-8-9-21/h19,21-27H,3-18H2,1-2H3/t19-,22?,23?,25?,26?,27?/m0/s1
InChIKeyZQOAZHCBYIHXJG-JTHIMYQISA-N
XLogP4.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684365) is cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(S(=O)(=O)CC4CC4)CC3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C.
What is the InChIKey of cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is ZQOAZHCBYIHXJG-JTHIMYQISA-N. The full InChI is InChI=1S/C28H46N2O5S/c1-19-17-29(28(32)35-24-6-4-3-5-7-24)27-16-23(12-15-26(27)30(19)20(2)31)22-10-13-25(14-11-22)36(33,34)18-21-8-9-21/h19,21-27H,3-18H2,1-2H3/t19-,22?,23?,25?,26?,27?/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 522.75 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).