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

C21H26N4O4 — CID 135719594

IUPAC7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CC(=O)N2CCc3c(nc(N4CCCC4)[nH]c3=O)C2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-28-17-6-5-14(11-18(17)29-2)12-19(26)25-10-7-15-16(13-25)22-21(23-20(15)27)24-8-3-4-9-24/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,22,23,27)
InChIKeyRVHCRCUFABDFKD-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.51
Rot. Bonds5

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

7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135719594) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135719594
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CC(=O)N2CCc3c(nc(N4CCCC4)[nH]c3=O)C2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-28-17-6-5-14(11-18(17)29-2)12-19(26)25-10-7-15-16(13-25)22-21(23-20(15)27)24-8-3-4-9-24/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,22,23,27)
InChIKeyRVHCRCUFABDFKD-UHFFFAOYSA-N
XLogP1.51
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3,4-dimethoxybenzoyl)-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707059
7-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816160
7-[2-(4-hydroxyphenyl)acetyl]-2-morpholin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707014
7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796930
2-(3,4-dimethoxyphenyl)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169420314
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674493
2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090091
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135719594) is 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CC(=O)N2CCc3c(nc(N4CCCC4)[nH]c3=O)C2)cc1OC.
What is the InChIKey of 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RVHCRCUFABDFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-28-17-6-5-14(11-18(17)29-2)12-19(26)25-10-7-15-16(13-25)22-21(23-20(15)27)24-8-3-4-9-24/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,22,23,27).
What are the key properties of 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135719594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).