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

C29H50N4O4 — CID 140684814

IUPACpropan-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
SMILESCC(=O)N1C2CCC(C3CCC(C(=O)N(C)CCN4CCCC4)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C29H50N4O4/c1-20(2)37-29(36)32-19-21(3)33(22(4)34)26-13-12-25(18-27(26)32)23-8-10-24(11-9-23)28(35)30(5)16-17-31-14-6-7-15-31/h20-21,23-27H,6-19H2,1-5H3/t21-,23?,24?,25?,26?,27?/m0/s1
InChIKeyPMLZWWPWKPBKHL-URGQEOLUSA-N
MW518.74 g/mol
LogP3.98
Rot. Bonds6

About 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

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 (PubChem CID 140684814) has the molecular formula C29H50N4O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID140684814
Molecular FormulaC29H50N4O4
Molecular Weight518.74 g/mol
Exact Mass518.38
IUPAC Namepropan-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
SMILESCC(=O)N1C2CCC(C3CCC(C(=O)N(C)CCN4CCCC4)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C29H50N4O4/c1-20(2)37-29(36)32-19-21(3)33(22(4)34)26-13-12-25(18-27(26)32)23-8-10-24(11-9-23)28(35)30(5)16-17-31-14-6-7-15-31/h20-21,23-27H,6-19H2,1-5H3/t21-,23?,24?,25?,26?,27?/m0/s1
InChIKeyPMLZWWPWKPBKHL-URGQEOLUSA-N
XLogP3.98
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C2CCC(C3CCC(C(=O)N(C)CCN4CCCC4)CC3)CC2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is PMLZWWPWKPBKHL-URGQEOLUSA-N. The full InChI is InChI=1S/C29H50N4O4/c1-20(2)37-29(36)32-19-21(3)33(22(4)34)26-13-12-25(18-27(26)32)23-8-10-24(11-9-23)28(35)30(5)16-17-31-14-6-7-15-31/h20-21,23-27H,6-19H2,1-5H3/t21-,23?,24?,25?,26?,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.74 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140684814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).