ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

C22H25N5O5 — CID 135886172

IUPACethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2)CC(=O)N3)CC1
InChIInChI=1S/C22H25N5O5/c1-2-32-21(31)13-8-10-27(11-9-13)22-25-18-17(20(30)26-22)15(12-16(28)24-18)19(29)23-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,23,29)(H2,24,25,26,28,30)/t15-/m0/s1
InChIKeyKGWMVSVPARELAZ-HNNXBMFYSA-N
MW439.47 g/mol
LogP1.61
Rot. Bonds5

About ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 135886172) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID135886172
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Nameethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2)CC(=O)N3)CC1
InChIInChI=1S/C22H25N5O5/c1-2-32-21(31)13-8-10-27(11-9-13)22-25-18-17(20(30)26-22)15(12-16(28)24-18)19(29)23-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,23,29)(H2,24,25,26,28,30)/t15-/m0/s1
InChIKeyKGWMVSVPARELAZ-HNNXBMFYSA-N
XLogP1.61
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
ethyl 1-[(5S)-4,7-dioxo-5-[(4-propan-2-ylphenyl)carbamoyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135895061
ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135895065
ethyl 1-[(5R)-5-(ethylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135895070
ethyl 1-[(5R)-5-[(2,4-dimethoxyphenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 136896719
(5S)-2-(4-benzylpiperidin-1-yl)-4,7-dioxo-N-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886202
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-carbamoylpiperidin-1-yl)-N-(4-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135960279
(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
N-(2-ethoxyphenyl)-4,7-dioxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994124
(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)-2-(4-carbamoylpiperidin-1-yl)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135894903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 135886172) is ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2)CC(=O)N3)CC1.
What is the InChIKey of ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is KGWMVSVPARELAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-2-32-21(31)13-8-10-27(11-9-13)22-25-18-17(20(30)26-22)15(12-16(28)24-18)19(29)23-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3,(H,23,29)(H2,24,25,26,28,30)/t15-/m0/s1.
What are the key properties of ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 135886172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).