propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H36N4O4 — CID 118320838

IUPACpropan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C(CN)CNCC3COC3)cc21
InChIInChI=1S/C24H36N4O4/c1-15(2)32-24(30)27-12-16(3)28(23(29)18-4-5-18)21-7-6-19(8-22(21)27)20(9-25)11-26-10-17-13-31-14-17/h6-8,15-18,20,26H,4-5,9-14,25H2,1-3H3/t16-,20?/m0/s1
InChIKeyIQPUFWGPORPEOG-DJZRFWRSSA-N
MW444.58 g/mol
LogP2.46
Rot. Bonds8

About propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118320838) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118320838
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Namepropan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C(CN)CNCC3COC3)cc21
InChIInChI=1S/C24H36N4O4/c1-15(2)32-24(30)27-12-16(3)28(23(29)18-4-5-18)21-7-6-19(8-22(21)27)20(9-25)11-26-10-17-13-31-14-17/h6-8,15-18,20,26H,4-5,9-14,25H2,1-3H3/t16-,20?/m0/s1
InChIKeyIQPUFWGPORPEOG-DJZRFWRSSA-N
XLogP2.46
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118320838) is propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(C)OC(=O)N1C[C@H](C)N(C(=O)C2CC2)c2ccc(C(CN)CNCC3COC3)cc21.
What is the InChIKey of propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is IQPUFWGPORPEOG-DJZRFWRSSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-15(2)32-24(30)27-12-16(3)28(23(29)18-4-5-18)21-7-6-19(8-22(21)27)20(9-25)11-26-10-17-13-31-14-17/h6-8,15-18,20,26H,4-5,9-14,25H2,1-3H3/t16-,20?/m0/s1.
What are the key properties of propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118320838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).