(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C22H25N5O4 — CID 136875477

IUPAC(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H25N5O4/c1-12-4-3-9-27(11-12)22-25-19-18(21(31)26-22)16(10-17(29)24-19)20(30)23-15-7-5-14(6-8-15)13(2)28/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,23,30)(H2,24,25,26,29,31)/t12-,16-/m0/s1
InChIKeyJXCGBPKYSFDESV-LRDDRELGSA-N
MW423.47 g/mol
LogP2.27
Rot. Bonds4

About (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875477) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875477
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H25N5O4/c1-12-4-3-9-27(11-12)22-25-19-18(21(31)26-22)16(10-17(29)24-19)20(30)23-15-7-5-14(6-8-15)13(2)28/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,23,30)(H2,24,25,26,29,31)/t12-,16-/m0/s1
InChIKeyJXCGBPKYSFDESV-LRDDRELGSA-N
XLogP2.27
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

(5S)-N-(4-acetylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875476
N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994462
(5S)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-N-[4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875493
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742721
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875540
N-(3,5-dichlorophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994746
(5R)-N-(3,5-dichlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027993
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994570
(5S)-N-(1,3-benzodioxol-5-yl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875506
(5S)-N-(3-methylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742710
(5S)-N-(3-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875495
(5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027988

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875477) is (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is JXCGBPKYSFDESV-LRDDRELGSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-12-4-3-9-27(11-12)22-25-19-18(21(31)26-22)16(10-17(29)24-19)20(30)23-15-7-5-14(6-8-15)13(2)28/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,23,30)(H2,24,25,26,29,31)/t12-,16-/m0/s1.
What are the key properties of (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).