1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one

C26H36N4O2 — CID 42785841

IUPAC1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCc2nc(Cc3cccc(C)c3)nc(N3CCOCC3)c2C1
InChIInChI=1S/C26H36N4O2/c1-3-4-5-6-10-25(31)30-12-11-23-22(19-30)26(29-13-15-32-16-14-29)28-24(27-23)18-21-9-7-8-20(2)17-21/h7-9,17H,3-6,10-16,18-19H2,1-2H3
InChIKeyWADZREAJXUVAMU-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.07
Rot. Bonds8

About 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one

1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one (PubChem CID 42785841) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one
PubChem CID42785841
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCc2nc(Cc3cccc(C)c3)nc(N3CCOCC3)c2C1
InChIInChI=1S/C26H36N4O2/c1-3-4-5-6-10-25(31)30-12-11-23-22(19-30)26(29-13-15-32-16-14-29)28-24(27-23)18-21-9-7-8-20(2)17-21/h7-9,17H,3-6,10-16,18-19H2,1-2H3
InChIKeyWADZREAJXUVAMU-UHFFFAOYSA-N
XLogP4.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]nonan-1-one
CID 42784902
1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 7338939
1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one
CID 42785740
1-[2-[(2-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]dodecan-1-one
CID 42665622
1-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one
CID 7283607
1-(4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)heptan-1-one
CID 7288495
2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42785892
3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 42784908
1-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 42785781
1-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 42785796
(4-methoxyphenyl)-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42784884
1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropan-1-one
CID 7416291

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one?
The IUPAC name of 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one (CID 42785841) is 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one?
The canonical SMILES for 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one is CCCCCCC(=O)N1CCc2nc(Cc3cccc(C)c3)nc(N3CCOCC3)c2C1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one?
The InChIKey is WADZREAJXUVAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-3-4-5-6-10-25(31)30-12-11-23-22(19-30)26(29-13-15-32-16-14-29)28-24(27-23)18-21-9-7-8-20(2)17-21/h7-9,17H,3-6,10-16,18-19H2,1-2H3.
What are the key properties of 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one?
1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one has a molecular weight of 436.60 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one is sourced from PubChem (CID 42785841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).