propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C24H27N5O3 — CID 118079887

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cccnc4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H27N5O3/c1-16(2)32-24(31)28-13-17(3)29(18(4)30)22-8-7-20(10-23(22)28)21-12-26-27(15-21)14-19-6-5-9-25-11-19/h5-12,15-17H,13-14H2,1-4H3/t17-/m0/s1
InChIKeyHIBMIMONLFLZSC-KRWDZBQOSA-N
MW433.51 g/mol
LogP4.10
Rot. Bonds4

About propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079887) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079887
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4cccnc4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H27N5O3/c1-16(2)32-24(31)28-13-17(3)29(18(4)30)22-8-7-20(10-23(22)28)21-12-26-27(15-21)14-19-6-5-9-25-11-19/h5-12,15-17H,13-14H2,1-4H3/t17-/m0/s1
InChIKeyHIBMIMONLFLZSC-KRWDZBQOSA-N
XLogP4.10
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118079887) is propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(Cc4cccnc4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is HIBMIMONLFLZSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-16(2)32-24(31)28-13-17(3)29(18(4)30)22-8-7-20(10-23(22)28)21-12-26-27(15-21)14-19-6-5-9-25-11-19/h5-12,15-17H,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).