propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C28H46N4O5 — CID 140684319

IUPACpropan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N[C@@H]1CCN(C(=O)C2CCC(C3CCC4C(C3)N(C(=O)OC(C)C)C[C@H](C)N4C(C)=O)CC2)C1
InChIInChI=1S/C28H46N4O5/c1-17(2)37-28(36)31-15-18(3)32(20(5)34)25-11-10-23(14-26(25)31)21-6-8-22(9-7-21)27(35)30-13-12-24(16-30)29-19(4)33/h17-18,21-26H,6-16H2,1-5H3,(H,29,33)/t18-,21?,22?,23?,24+,25?,26?/m0/s1
InChIKeyBSNPLNYMYNAEGD-OSSCIECOSA-N
MW518.70 g/mol
LogP3.16
Rot. Bonds4

About propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684319) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684319
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Namepropan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N[C@@H]1CCN(C(=O)C2CCC(C3CCC4C(C3)N(C(=O)OC(C)C)C[C@H](C)N4C(C)=O)CC2)C1
InChIInChI=1S/C28H46N4O5/c1-17(2)37-28(36)31-15-18(3)32(20(5)34)25-11-10-23(14-26(25)31)21-6-8-22(9-7-21)27(35)30-13-12-24(16-30)29-19(4)33/h17-18,21-26H,6-16H2,1-5H3,(H,29,33)/t18-,21?,22?,23?,24+,25?,26?/m0/s1
InChIKeyBSNPLNYMYNAEGD-OSSCIECOSA-N
XLogP3.16
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

propan-2-yl (3S)-7-[4-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684318
propan-2-yl 3-acetamidopyrrolidine-1-carboxylate
CID 77434024
propan-2-yl (3S)-4-acetyl-3-methyl-7-[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684814
propan-2-yl (3S)-4-acetyl-7-[4-(cyclopropylmethylsulfonyl)cyclohexyl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684783
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140737575
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-pyrazolidin-1-ylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684915
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-(1,3-oxazolidin-2-ylmethylcarbamoyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684377
propan-2-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140685254
4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]-N-methylcyclohexane-1-sulfonamide
CID 140684584
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-piperidin-4-ylpyrazolidin-4-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684731
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-morpholin-4-ylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684285
propan-2-yl (3S)-7-[1-(cyanomethyl)pyrazolidin-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684474

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684319) is propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N[C@@H]1CCN(C(=O)C2CCC(C3CCC4C(C3)N(C(=O)OC(C)C)C[C@H](C)N4C(C)=O)CC2)C1.
What is the InChIKey of propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is BSNPLNYMYNAEGD-OSSCIECOSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-17(2)37-28(36)31-15-18(3)32(20(5)34)25-11-10-23(14-26(25)31)21-6-8-22(9-7-21)27(35)30-13-12-24(16-30)29-19(4)33/h17-18,21-26H,6-16H2,1-5H3,(H,29,33)/t18-,21?,22?,23?,24+,25?,26?/m0/s1.
What are the key properties of propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-7-[4-[(3R)-3-acetamidopyrrolidine-1-carbonyl]cyclohexyl]-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140684319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).