2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C16H14N4O — CID 136941042

IUPAC2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2nccc3ccccc23)nc2c1CNCC2
InChIInChI=1S/C16H14N4O/c21-16-12-9-17-7-6-13(12)19-15(20-16)14-11-4-2-1-3-10(11)5-8-18-14/h1-5,8,17H,6-7,9H2,(H,19,20,21)
InChIKeyUCEJFMUFEQRASU-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.63
Rot. Bonds1

About 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 136941042) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID136941042
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2nccc3ccccc23)nc2c1CNCC2
InChIInChI=1S/C16H14N4O/c21-16-12-9-17-7-6-13(12)19-15(20-16)14-11-4-2-1-3-10(11)5-8-18-14/h1-5,8,17H,6-7,9H2,(H,19,20,21)
InChIKeyUCEJFMUFEQRASU-UHFFFAOYSA-N
XLogP1.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136847822
2-quinolin-6-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941091
2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135905333
2-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941090
2-(1-methylimidazol-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136992267
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136673905
2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136784742
2-[1-(4-phenylphenyl)cyclopropyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 166816033
2-(5-bromo-3-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941073
2-[(2-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941208
2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941025
2-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941659

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 136941042) is 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2nccc3ccccc23)nc2c1CNCC2.
What is the InChIKey of 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UCEJFMUFEQRASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c21-16-12-9-17-7-6-13(12)19-15(20-16)14-11-4-2-1-3-10(11)5-8-18-14/h1-5,8,17H,6-7,9H2,(H,19,20,21).
What are the key properties of 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 278.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136941042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).