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

C28H46N4O5 — CID 140684377

IUPACpropan-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
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CCC(C(=O)NCC4NCCO4)CC3)CC21
InChIInChI=1S/C28H46N4O5/c1-17(2)37-28(35)31-16-18(3)32(27(34)21-8-9-21)23-11-10-22(14-24(23)31)19-4-6-20(7-5-19)26(33)30-15-25-29-12-13-36-25/h17-25,29H,4-16H2,1-3H3,(H,30,33)/t18-,19?,20?,22?,23?,24?,25?/m0/s1
InChIKeyUTEUCPHHPAQSJH-IZSROHSPSA-N
MW518.70 g/mol
LogP2.88
Rot. Bonds6

About 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

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 (PubChem CID 140684377) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID140684377
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Namepropan-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
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CCC(C(=O)NCC4NCCO4)CC3)CC21
InChIInChI=1S/C28H46N4O5/c1-17(2)37-28(35)31-16-18(3)32(27(34)21-8-9-21)23-11-10-22(14-24(23)31)19-4-6-20(7-5-19)26(33)30-15-25-29-12-13-36-25/h17-25,29H,4-16H2,1-3H3,(H,30,33)/t18-,19?,20?,22?,23?,24?,25?/m0/s1
InChIKeyUTEUCPHHPAQSJH-IZSROHSPSA-N
XLogP2.88
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[2-(methanesulfonamido)ethyl]pyrazolidin-4-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684723
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
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[4-(sulfamoylmethyl)cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684924
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(imidazolidin-4-ylmethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684706
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-3-methyl-7-[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 140684814
2-[4-[(2S)-1-methoxycarbonyl-2-methyl-4-propan-2-yloxycarbonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-6-yl]pyrazolidin-1-yl]acetic acid
CID 140685065
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-dicarboxylate
CID 140684879
[(3S)-7-(5-aminopiperazin-2-yl)-4-(cyclopropanecarbonyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-cyclopropylmethanone
CID 140684631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)C2CCC(C3CCC(C(=O)NCC4NCCO4)CC3)CC21.
What is the InChIKey of 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?
The InChIKey is UTEUCPHHPAQSJH-IZSROHSPSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-17(2)37-28(35)31-16-18(3)32(27(34)21-8-9-21)23-11-10-22(14-24(23)31)19-4-6-20(7-5-19)26(33)30-15-25-29-12-13-36-25/h17-25,29H,4-16H2,1-3H3,(H,30,33)/t18-,19?,20?,22?,23?,24?,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.70 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140684377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).