propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

C20H29N5O3 — CID 139393696

IUPACpropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C3CN(C)NN3)cc21
InChIInChI=1S/C20H29N5O3/c1-12(2)28-20(27)24-10-13(3)25(19(26)14-5-6-14)17-8-7-15(9-18(17)24)16-11-23(4)22-21-16/h7-9,12-14,16,21-22H,5-6,10-11H2,1-4H3/t13-,16?/m0/s1
InChIKeyFPXKUWREYVCJSF-KNVGNIICSA-N
MW387.48 g/mol
LogP2.18
Rot. Bonds3

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 139393696) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID139393696
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C3CN(C)NN3)cc21
InChIInChI=1S/C20H29N5O3/c1-12(2)28-20(27)24-10-13(3)25(19(26)14-5-6-14)17-8-7-15(9-18(17)24)16-11-23(4)22-21-16/h7-9,12-14,16,21-22H,5-6,10-11H2,1-4H3/t13-,16?/m0/s1
InChIKeyFPXKUWREYVCJSF-KNVGNIICSA-N
XLogP2.18
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 139393696) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C3CN(C)NN3)cc21.
What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is FPXKUWREYVCJSF-KNVGNIICSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-12(2)28-20(27)24-10-13(3)25(19(26)14-5-6-14)17-8-7-15(9-18(17)24)16-11-23(4)22-21-16/h7-9,12-14,16,21-22H,5-6,10-11H2,1-4H3/t13-,16?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.18, 3 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-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 139393696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).