1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

C22H26N4O2 — CID 75420582

IUPAC1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCc2cncnc2C1
InChIInChI=1S/C22H26N4O2/c1-15(2)9-21(27)26-12-18-6-4-3-5-16(18)10-20(26)22(28)25-8-7-17-11-23-14-24-19(17)13-25/h3-6,11,14-15,20H,7-10,12-13H2,1-2H3
InChIKeyZBTZFPMFNZBMAI-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.36
Rot. Bonds3

About 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (PubChem CID 75420582) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
PubChem CID75420582
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCc2cncnc2C1
InChIInChI=1S/C22H26N4O2/c1-15(2)9-21(27)26-12-18-6-4-3-5-16(18)10-20(26)22(28)25-8-7-17-11-23-14-24-19(17)13-25/h3-6,11,14-15,20H,7-10,12-13H2,1-2H3
InChIKeyZBTZFPMFNZBMAI-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
1-[3-(3-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 111101958
3-methyl-1-[3-[3-(methylamino)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one;hydrochloride
CID 119494032
1-[3-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one;hydrochloride
CID 119418886
3-methyl-1-[(3R)-3-[(2R)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95142055
(3aS,6aR)-2-[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683241
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 20954460
N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
(2R)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylpropan-1-one
CID 138005206
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
1-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 175795051
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (CID 75420582) is 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCc2cncnc2C1.
What is the InChIKey of 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
The InChIKey is ZBTZFPMFNZBMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15(2)9-21(27)26-12-18-6-4-3-5-16(18)10-20(26)22(28)25-8-7-17-11-23-14-24-19(17)13-25/h3-6,11,14-15,20H,7-10,12-13H2,1-2H3.
What are the key properties of 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?
1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one has a molecular weight of 378.48 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 75420582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).