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

C22H26N6O4 — CID 135960279

IUPAC(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H26N6O4/c1-2-12-3-5-14(6-4-12)24-20(31)15-11-16(29)25-19-17(15)21(32)27-22(26-19)28-9-7-13(8-10-28)18(23)30/h3-6,13,15H,2,7-11H2,1H3,(H2,23,30)(H,24,31)(H2,25,26,27,29,32)/t15-/m0/s1
InChIKeyMVQDKMSEDZSPSD-HNNXBMFYSA-N
MW438.49 g/mol
LogP1.10
Rot. Bonds5

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

(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135960279) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-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-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135960279
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H26N6O4/c1-2-12-3-5-14(6-4-12)24-20(31)15-11-16(29)25-19-17(15)21(32)27-22(26-19)28-9-7-13(8-10-28)18(23)30/h3-6,13,15H,2,7-11H2,1H3,(H2,23,30)(H,24,31)(H2,25,26,27,29,32)/t15-/m0/s1
InChIKeyMVQDKMSEDZSPSD-HNNXBMFYSA-N
XLogP1.10
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-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-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135960279) is (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is MVQDKMSEDZSPSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-2-12-3-5-14(6-4-12)24-20(31)15-11-16(29)25-19-17(15)21(32)27-22(26-19)28-9-7-13(8-10-28)18(23)30/h3-6,13,15H,2,7-11H2,1H3,(H2,23,30)(H,24,31)(H2,25,26,27,29,32)/t15-/m0/s1.
What are the key properties of (5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-(4-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.10, 5 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-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135960279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).