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

C22H24FN5O5 — CID 135895063

IUPACethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-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)Nc2ccc(F)cc2)CC(=O)N3)CC1
InChIInChI=1S/C22H24FN5O5/c1-2-33-21(32)12-7-9-28(10-8-12)22-26-18-17(20(31)27-22)15(11-16(29)25-18)19(30)24-14-5-3-13(23)4-6-14/h3-6,12,15H,2,7-11H2,1H3,(H,24,30)(H2,25,26,27,29,31)/t15-/m0/s1
InChIKeyFEBCCIKOUUODMX-HNNXBMFYSA-N
MW457.46 g/mol
LogP1.75
Rot. Bonds5

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

ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 135895063) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID135895063
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Nameethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-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)Nc2ccc(F)cc2)CC(=O)N3)CC1
InChIInChI=1S/C22H24FN5O5/c1-2-33-21(32)12-7-9-28(10-8-12)22-26-18-17(20(31)27-22)15(11-16(29)25-18)19(30)24-14-5-3-13(23)4-6-14/h3-6,12,15H,2,7-11H2,1H3,(H,24,30)(H2,25,26,27,29,31)/t15-/m0/s1
InChIKeyFEBCCIKOUUODMX-HNNXBMFYSA-N
XLogP1.75
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-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-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 135895063) is ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-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-[(4-fluorophenyl)carbamoyl]-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-[(4-fluorophenyl)carbamoyl]-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)Nc2ccc(F)cc2)CC(=O)N3)CC1.
What is the InChIKey of ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is FEBCCIKOUUODMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN5O5/c1-2-33-21(32)12-7-9-28(10-8-12)22-26-18-17(20(31)27-22)15(11-16(29)25-18)19(30)24-14-5-3-13(23)4-6-14/h3-6,12,15H,2,7-11H2,1H3,(H,24,30)(H2,25,26,27,29,31)/t15-/m0/s1.
What are the key properties of ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 457.46 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5S)-5-[(4-fluorophenyl)carbamoyl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 135895063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).