(5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C27H29N5O3 — CID 136896546

IUPAC(5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H29N5O3/c1-17-7-9-20(10-8-17)28-25(34)21-16-22(33)29-24-23(21)26(35)31-27(30-24)32-13-11-19(12-14-32)15-18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3,(H,28,34)(H2,29,30,31,33,35)/t21-/m1/s1
InChIKeyDHTUKJFBKQNAGC-OAQYLSRUSA-N
MW471.56 g/mol
LogP3.60
Rot. Bonds5

About (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136896546) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136896546
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name(5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1
InChIInChI=1S/C27H29N5O3/c1-17-7-9-20(10-8-17)28-25(34)21-16-22(33)29-24-23(21)26(35)31-27(30-24)32-13-11-19(12-14-32)15-18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3,(H,28,34)(H2,29,30,31,33,35)/t21-/m1/s1
InChIKeyDHTUKJFBKQNAGC-OAQYLSRUSA-N
XLogP3.60
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperidin-1-yl)-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135654194
(5S)-2-(4-benzylpiperidin-1-yl)-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886202
(5R)-2-(4-benzylpiperidin-1-yl)-N-(3-fluorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886273
ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135886172
(5S)-2-benzylsulfanyl-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136885136
(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135960279
(5R)-N-(4-ethylphenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135937654
(5R)-N-(4-methylphenyl)-2-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875586
(5S)-N-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135960177
(5S)-N-(4-acetamidophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136896557
ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135895063
(5S)-4,7-dioxo-2-piperidin-1-yl-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136905653

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136896546) is (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DHTUKJFBKQNAGC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17-7-9-20(10-8-17)28-25(34)21-16-22(33)29-24-23(21)26(35)31-27(30-24)32-13-11-19(12-14-32)15-18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3,(H,28,34)(H2,29,30,31,33,35)/t21-/m1/s1.
What are the key properties of (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-benzylpiperidin-1-yl)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136896546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).