propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate

C26H31N3O3 — CID 146340968

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=C1CC(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)CN1c1ccccc1
InChIInChI=1S/C26H31N3O3/c1-17(2)32-26(31)28-15-19(4)29(20(5)30)24-12-11-21(14-25(24)28)22-13-18(3)27(16-22)23-9-7-6-8-10-23/h6-12,14,17,19,22H,3,13,15-16H2,1-2,4-5H3/t19-,22?/m0/s1
InChIKeyUKPKDUACTLTZDJ-YDNXMHBPSA-N
MW433.55 g/mol
LogP5.30
Rot. Bonds3

About propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146340968) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID146340968
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=C1CC(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)CN1c1ccccc1
InChIInChI=1S/C26H31N3O3/c1-17(2)32-26(31)28-15-19(4)29(20(5)30)24-12-11-21(14-25(24)28)22-13-18(3)27(16-22)23-9-7-6-8-10-23/h6-12,14,17,19,22H,3,13,15-16H2,1-2,4-5H3/t19-,22?/m0/s1
InChIKeyUKPKDUACTLTZDJ-YDNXMHBPSA-N
XLogP5.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 123560770
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[5-methylidene-1-(oxetan-3-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146341171
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propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate (CID 146340968) is propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate is C=C1CC(c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)CN1c1ccccc1.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is UKPKDUACTLTZDJ-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17(2)32-26(31)28-15-19(4)29(20(5)30)24-12-11-21(14-25(24)28)22-13-18(3)27(16-22)23-9-7-6-8-10-23/h6-12,14,17,19,22H,3,13,15-16H2,1-2,4-5H3/t19-,22?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146340968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).