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

C23H27N5O5 — CID 135895065

IUPACethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-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)NCc2ccccc2)CC(=O)N3)CC1
InChIInChI=1S/C23H27N5O5/c1-2-33-22(32)15-8-10-28(11-9-15)23-26-19-18(21(31)27-23)16(12-17(29)25-19)20(30)24-13-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,24,30)(H2,25,26,27,29,31)/t16-/m0/s1
InChIKeyDZNAJSYFNQBCKD-INIZCTEOSA-N
MW453.50 g/mol
LogP1.29
Rot. Bonds6

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

ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 135895065) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID135895065
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Nameethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-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)NCc2ccccc2)CC(=O)N3)CC1
InChIInChI=1S/C23H27N5O5/c1-2-33-22(32)15-8-10-28(11-9-15)23-26-19-18(21(31)27-23)16(12-17(29)25-19)20(30)24-13-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,24,30)(H2,25,26,27,29,31)/t16-/m0/s1
InChIKeyDZNAJSYFNQBCKD-INIZCTEOSA-N
XLogP1.29
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135886172
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-[(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
(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
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
N-(2-ethoxyphenyl)-4,7-dioxo-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994124
(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)-4-amino-N-benzyl-7-oxo-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 29102337
4-amino-N-benzyl-7-oxo-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17228947

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 135895065) is ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-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)NCc2ccccc2)CC(=O)N3)CC1.
What is the InChIKey of ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is DZNAJSYFNQBCKD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-2-33-22(32)15-8-10-28(11-9-15)23-26-19-18(21(31)27-23)16(12-17(29)25-19)20(30)24-13-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3,(H,24,30)(H2,25,26,27,29,31)/t16-/m0/s1.
What are the key properties of ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5S)-5-(benzylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 135895065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).