1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid

C20H24N4O3 — CID 136925266

IUPAC1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)CC1
InChIInChI=1S/C20H24N4O3/c25-18-16-13-23(12-14-4-2-1-3-5-14)9-8-17(16)21-20(22-18)24-10-6-15(7-11-24)19(26)27/h1-5,15H,6-13H2,(H,26,27)(H,21,22,25)
InChIKeyRDELNVQHIQTQFO-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.63
Rot. Bonds4

About 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid

1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 136925266) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID136925266
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)CC1
InChIInChI=1S/C20H24N4O3/c25-18-16-13-23(12-14-4-2-1-3-5-14)9-8-17(16)21-20(22-18)24-10-6-15(7-11-24)19(26)27/h1-5,15H,6-13H2,(H,26,27)(H,21,22,25)
InChIKeyRDELNVQHIQTQFO-UHFFFAOYSA-N
XLogP1.63
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
6-[(2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707140
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
N-benzyl-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135506183
2-pyrrolidin-1-yl-6-(quinolin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136907868
2-(azepan-1-yl)-6-(quinoxalin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136673360
6-[(2-hydroxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674454
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
6-[(5-methylfuran-2-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135880386
6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058276
methyl 2-[3-[[2-(4-methylpiperidin-1-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]indol-1-yl]acetate
CID 135674544
2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681545

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid (CID 136925266) is 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)CC1.
What is the InChIKey of 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is RDELNVQHIQTQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-18-16-13-23(12-14-4-2-1-3-5-14)9-8-17(16)21-20(22-18)24-10-6-15(7-11-24)19(26)27/h1-5,15H,6-13H2,(H,26,27)(H,21,22,25).
What are the key properties of 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 368.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 136925266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).