7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H19N3O3 — CID 137227402

IUPAC7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1OCCc2ccccc21)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C18H19N3O3/c22-17(9-16-13-4-2-1-3-12(13)6-8-24-16)21-7-5-14-15(10-21)19-11-20-18(14)23/h1-4,11,16H,5-10H2,(H,19,20,23)
InChIKeyZMUDTLSUMNKWGY-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.36
Rot. Bonds2

About 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137227402) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID137227402
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1OCCc2ccccc21)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C18H19N3O3/c22-17(9-16-13-4-2-1-3-12(13)6-8-24-16)21-7-5-14-15(10-21)19-11-20-18(14)23/h1-4,11,16H,5-10H2,(H,19,20,23)
InChIKeyZMUDTLSUMNKWGY-UHFFFAOYSA-N
XLogP1.36
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 119376371
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 124702915
(2R)-1-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371436
7-[(2R,5R)-5-phenylpyrrolidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155495679
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
CID 96551236
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 124570696
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]ethanone
CID 129326457
7-(3-phenylpyrazolidine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137267526
7-[2-(benzimidazol-1-yl)propanoyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135990723
1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
CID 114984047
7-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 171915277

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137227402) is 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(CC1OCCc2ccccc21)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZMUDTLSUMNKWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(9-16-13-4-2-1-3-12(13)6-8-24-16)21-7-5-14-15(10-21)19-11-20-18(14)23/h1-4,11,16H,5-10H2,(H,19,20,23).
What are the key properties of 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 325.37 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137227402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).