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

C25H43N3O6S — CID 140684403

IUPACpropan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(C2CCC3C(C2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)CC1N1CCCS1(=O)=O
InChIInChI=1S/C25H43N3O6S/c1-16(2)34-25(30)26-15-17(3)28(18(4)29)21-9-7-19(13-22(21)26)20-8-10-24(33-5)23(14-20)27-11-6-12-35(27,31)32/h16-17,19-24H,6-15H2,1-5H3/t17-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyHELZJUYRSNIQFR-KQKUZOOKSA-N
MW513.70 g/mol
LogP2.84
Rot. Bonds4

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

propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684403) has the molecular formula C25H43N3O6S and a molecular weight of 513.70 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684403
Molecular FormulaC25H43N3O6S
Molecular Weight513.70 g/mol
Exact Mass513.29
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(C2CCC3C(C2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)CC1N1CCCS1(=O)=O
InChIInChI=1S/C25H43N3O6S/c1-16(2)34-25(30)26-15-17(3)28(18(4)29)21-9-7-19(13-22(21)26)20-8-10-24(33-5)23(14-20)27-11-6-12-35(27,31)32/h16-17,19-24H,6-15H2,1-5H3/t17-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyHELZJUYRSNIQFR-KQKUZOOKSA-N
XLogP2.84
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684403) is propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1CCC(C2CCC3C(C2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)CC1N1CCCS1(=O)=O.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HELZJUYRSNIQFR-KQKUZOOKSA-N. The full InChI is InChI=1S/C25H43N3O6S/c1-16(2)34-25(30)26-15-17(3)28(18(4)29)21-9-7-19(13-22(21)26)20-8-10-24(33-5)23(14-20)27-11-6-12-35(27,31)32/h16-17,19-24H,6-15H2,1-5H3/t17-,19?,20?,21?,22?,23?,24?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxycyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).