2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one

C16H20N4O — CID 136899036

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCCC3CNCC32)nc2ccccc12
InChIInChI=1S/C16H20N4O/c21-16-12-5-1-2-6-13(12)18-15(19-16)10-20-7-3-4-11-8-17-9-14(11)20/h1-2,5-6,11,14,17H,3-4,7-10H2,(H,18,19,21)
InChIKeyXZNBBRACBZKLGL-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.11
Rot. Bonds2

About 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one (PubChem CID 136899036) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
PubChem CID136899036
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCCC3CNCC32)nc2ccccc12
InChIInChI=1S/C16H20N4O/c21-16-12-5-1-2-6-13(12)18-15(19-16)10-20-7-3-4-11-8-17-9-14(11)20/h1-2,5-6,11,14,17H,3-4,7-10H2,(H,18,19,21)
InChIKeyXZNBBRACBZKLGL-UHFFFAOYSA-N
XLogP1.11
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135767703
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazolin-4-one
CID 135751566
2-[[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazolin-4-one
CID 135751568
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-phenyl-1,3-oxazole
CID 102681708
2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one
CID 137036640
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563572
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135754002
2-[2-[(2R)-2-methylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137078251

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one (CID 136899036) is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CN2CCCC3CNCC32)nc2ccccc12.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one?
The InChIKey is XZNBBRACBZKLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16-12-5-1-2-6-13(12)18-15(19-16)10-20-7-3-4-11-8-17-9-14(11)20/h1-2,5-6,11,14,17H,3-4,7-10H2,(H,18,19,21).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one?
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one has a molecular weight of 284.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136899036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).