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

C27H38N4O3 — CID 42785740

IUPAC1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCc2nc(Cc3ccc(OC)cc3)nc(N3CCOCC3)c2C1
InChIInChI=1S/C27H38N4O3/c1-3-4-5-6-7-8-26(32)31-14-13-24-23(20-31)27(30-15-17-34-18-16-30)29-25(28-24)19-21-9-11-22(33-2)12-10-21/h9-12H,3-8,13-20H2,1-2H3
InChIKeyQQWRFPHYWZOIHR-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.16
Rot. Bonds10

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

1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one (PubChem CID 42785740) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one
PubChem CID42785740
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCc2nc(Cc3ccc(OC)cc3)nc(N3CCOCC3)c2C1
InChIInChI=1S/C27H38N4O3/c1-3-4-5-6-7-8-26(32)31-14-13-24-23(20-31)27(30-15-17-34-18-16-30)29-25(28-24)19-21-9-11-22(33-2)12-10-21/h9-12H,3-8,13-20H2,1-2H3
InChIKeyQQWRFPHYWZOIHR-UHFFFAOYSA-N
XLogP4.16
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(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-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one
CID 42785841
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-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
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-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 7289208
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
(4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42785761
(4-bromophenyl)-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42665638

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one?
The IUPAC name of 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) is 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one.
What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one?
The canonical SMILES for 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one is CCCCCCCC(=O)N1CCc2nc(Cc3ccc(OC)cc3)nc(N3CCOCC3)c2C1.
What is the InChIKey of 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one?
The InChIKey is QQWRFPHYWZOIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-3-4-5-6-7-8-26(32)31-14-13-24-23(20-31)27(30-15-17-34-18-16-30)29-25(28-24)19-21-9-11-22(33-2)12-10-21/h9-12H,3-8,13-20H2,1-2H3.
What are the key properties of 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one?
1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one has a molecular weight of 466.63 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]octan-1-one is sourced from PubChem (CID 42785740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).