2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one

C17H22N4O — CID 137036640

IUPAC2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN3CCCC[C@H]3C2)nc2ccccc12
InChIInChI=1S/C17H22N4O/c22-17-14-6-1-2-7-15(14)18-16(19-17)12-20-9-10-21-8-4-3-5-13(21)11-20/h1-2,6-7,13H,3-5,8-12H2,(H,18,19,22)/t13-/m0/s1
InChIKeyYGKOGHZPEDWOCB-ZDUSSCGKSA-N
MW298.39 g/mol
LogP1.59
Rot. Bonds2

About 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one

2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one (PubChem CID 137036640) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one
PubChem CID137036640
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN3CCCC[C@H]3C2)nc2ccccc12
InChIInChI=1S/C17H22N4O/c22-17-14-6-1-2-7-15(14)18-16(19-17)12-20-9-10-21-8-4-3-5-13(21)11-20/h1-2,6-7,13H,3-5,8-12H2,(H,18,19,22)/t13-/m0/s1
InChIKeyYGKOGHZPEDWOCB-ZDUSSCGKSA-N
XLogP1.59
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563572
2-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136968778
2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126892606
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-[[2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 137229611
2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136755534
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
(3R)-N-butyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
CID 136853798
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645

Frequently Asked Questions

What is the IUPAC name of 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one (CID 137036640) is 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN3CCCC[C@H]3C2)nc2ccccc12.
What is the InChIKey of 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is YGKOGHZPEDWOCB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O/c22-17-14-6-1-2-7-15(14)18-16(19-17)12-20-9-10-21-8-4-3-5-13(21)11-20/h1-2,6-7,13H,3-5,8-12H2,(H,18,19,22)/t13-/m0/s1.
What are the key properties of 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one?
2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 298.39 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137036640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).