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

C20H21ClN6O4 — CID 135894903

IUPAC(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)CC1
InChIInChI=1S/C20H21ClN6O4/c21-11-2-1-3-12(8-11)23-18(30)13-9-14(28)24-17-15(13)19(31)26-20(25-17)27-6-4-10(5-7-27)16(22)29/h1-3,8,10,13H,4-7,9H2,(H2,22,29)(H,23,30)(H2,24,25,26,28,31)/t13-/m0/s1
InChIKeyILAPCZCQDVBIAZ-ZDUSSCGKSA-N
MW444.88 g/mol
LogP1.19
Rot. Bonds4

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

(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135894903) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135894903
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESNC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)CC1
InChIInChI=1S/C20H21ClN6O4/c21-11-2-1-3-12(8-11)23-18(30)13-9-14(28)24-17-15(13)19(31)26-20(25-17)27-6-4-10(5-7-27)16(22)29/h1-3,8,10,13H,4-7,9H2,(H2,22,29)(H,23,30)(H2,24,25,26,28,31)/t13-/m0/s1
InChIKeyILAPCZCQDVBIAZ-ZDUSSCGKSA-N
XLogP1.19
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5R)-2-(4-carbamoylpiperidin-1-yl)-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135960340
(5R)-N-(3-chlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027956
(5S)-N-(3-chlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875619
N-(3,5-dichlorophenyl)-4,7-dioxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994705
(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-(3-chlorophenyl)-2-[(2R)-2-ethylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028099
(5R)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875922
(5S)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
(5S)-N-(3-methoxyphenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135929839
(5R)-N-(2,5-dichlorophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886007
(5S)-N-(3-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135882068
ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135886172

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135894903) is (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)CC1.
What is the InChIKey of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ILAPCZCQDVBIAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN6O4/c21-11-2-1-3-12(8-11)23-18(30)13-9-14(28)24-17-15(13)19(31)26-20(25-17)27-6-4-10(5-7-27)16(22)29/h1-3,8,10,13H,4-7,9H2,(H2,22,29)(H,23,30)(H2,24,25,26,28,31)/t13-/m0/s1.
What are the key properties of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135894903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).