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

C22H28N4O3 — CID 136795642

IUPAC2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CC(=O)N1CCCC(c2nc3c(c(=O)[nH]2)CN(C)CC3)C1
InChIInChI=1S/C22H28N4O3/c1-25-11-9-18-17(14-25)22(28)24-21(23-18)16-7-5-10-26(13-16)20(27)12-15-6-3-4-8-19(15)29-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,23,24,28)
InChIKeyJKPUAAAUSHZSLB-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.72
Rot. Bonds4

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

2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136795642) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136795642
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CC(=O)N1CCCC(c2nc3c(c(=O)[nH]2)CN(C)CC3)C1
InChIInChI=1S/C22H28N4O3/c1-25-11-9-18-17(14-25)22(28)24-21(23-18)16-7-5-10-26(13-16)20(27)12-15-6-3-4-8-19(15)29-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,23,24,28)
InChIKeyJKPUAAAUSHZSLB-UHFFFAOYSA-N
XLogP1.72
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869431
7-acetyl-2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797000
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850459
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46952289
2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892024
2-[1-(2-fluorobenzoyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795630
6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795909
2-[(3S)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]pyrrolidin-3-yl]-6-[(2-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850519
6-[(2-methoxyphenyl)methyl]-2-[(3R)-1-[(2R)-2-methylbutanoyl]pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892042
7-acetyl-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774903
2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136899364

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136795642) is 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1CC(=O)N1CCCC(c2nc3c(c(=O)[nH]2)CN(C)CC3)C1.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JKPUAAAUSHZSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25-11-9-18-17(14-25)22(28)24-21(23-18)16-7-5-10-26(13-16)20(27)12-15-6-3-4-8-19(15)29-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 396.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136795642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).