3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C20H20N4O2 — CID 95971911

IUPAC3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)[C@H]1CN(C(=O)c2cnc3ccccn3c2=O)c2ccccc2N1
InChIInChI=1S/C20H20N4O2/c1-13(2)16-12-24(17-8-4-3-7-15(17)22-16)20(26)14-11-21-18-9-5-6-10-23(18)19(14)25/h3-11,13,16,22H,12H2,1-2H3/t16-/m1/s1
InChIKeyXDSDXIBPGVULCB-MRXNPFEDSA-N
MW348.41 g/mol
LogP2.79
Rot. Bonds2

About 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 95971911) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID95971911
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)[C@H]1CN(C(=O)c2cnc3ccccn3c2=O)c2ccccc2N1
InChIInChI=1S/C20H20N4O2/c1-13(2)16-12-24(17-8-4-3-7-15(17)22-16)20(26)14-11-21-18-9-5-6-10-23(18)19(14)25/h3-11,13,16,22H,12H2,1-2H3/t16-/m1/s1
InChIKeyXDSDXIBPGVULCB-MRXNPFEDSA-N
XLogP2.79
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 95971911) is 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CC(C)[C@H]1CN(C(=O)c2cnc3ccccn3c2=O)c2ccccc2N1.
What is the InChIKey of 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XDSDXIBPGVULCB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-13(2)16-12-24(17-8-4-3-7-15(17)22-16)20(26)14-11-21-18-9-5-6-10-23(18)19(14)25/h3-11,13,16,22H,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 348.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95971911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).