1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H17N5O — CID 103198659

IUPAC1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1nc(N2CCCC3C(=O)NCC32)c2ccccc2n1
InChIInChI=1S/C15H17N5O/c16-15-18-11-6-2-1-4-9(11)13(19-15)20-7-3-5-10-12(20)8-17-14(10)21/h1-2,4,6,10,12H,3,5,7-8H2,(H,17,21)(H2,16,18,19)
InChIKeyZKCPSIWJQDZGSI-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.93
Rot. Bonds1

About 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103198659) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103198659
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1nc(N2CCCC3C(=O)NCC32)c2ccccc2n1
InChIInChI=1S/C15H17N5O/c16-15-18-11-6-2-1-4-9(11)13(19-15)20-7-3-5-10-12(20)8-17-14(10)21/h1-2,4,6,10,12H,3,5,7-8H2,(H,17,21)(H2,16,18,19)
InChIKeyZKCPSIWJQDZGSI-UHFFFAOYSA-N
XLogP0.93
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoquinazolin-4-yl)pyrrolidine-2-carboxamide
CID 80765389
1-(3-amino-5-chloro-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194493
1-(5-aminopyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194551
2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide
CID 103196010
1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194538
1-(6-hydrazinyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198753
5-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylic acid
CID 103197775
1-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196803
2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one
CID 120684212
3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide
CID 103196049
1-[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103330918
3-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-2-carbonitrile
CID 103469335

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103198659) is 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1nc(N2CCCC3C(=O)NCC32)c2ccccc2n1.
What is the InChIKey of 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZKCPSIWJQDZGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c16-15-18-11-6-2-1-4-9(11)13(19-15)20-7-3-5-10-12(20)8-17-14(10)21/h1-2,4,6,10,12H,3,5,7-8H2,(H,17,21)(H2,16,18,19).
What are the key properties of 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 283.33 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103198659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).