ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate

C25H26N4O5 — CID 136827887

IUPACethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@H](c2ccccc2O)CC4=O)CC1
InChIInChI=1S/C25H26N4O5/c1-2-34-24(33)14-7-9-29(10-8-14)25-27-22-21(23(32)28-25)17-11-15(12-20(31)18(17)13-26-22)16-5-3-4-6-19(16)30/h3-6,13-15,30H,2,7-12H2,1H3,(H,26,27,28,32)/t15-/m0/s1
InChIKeyQLDGVBPNOCNEJZ-HNNXBMFYSA-N
MW462.51 g/mol
LogP2.72
Rot. Bonds4

About ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate

ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate (PubChem CID 136827887) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate
PubChem CID136827887
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Nameethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@H](c2ccccc2O)CC4=O)CC1
InChIInChI=1S/C25H26N4O5/c1-2-34-24(33)14-7-9-29(10-8-14)25-27-22-21(23(32)28-25)17-11-15(12-20(31)18(17)13-26-22)16-5-3-4-6-19(16)30/h3-6,13-15,30H,2,7-12H2,1H3,(H,26,27,28,32)/t15-/m0/s1
InChIKeyQLDGVBPNOCNEJZ-HNNXBMFYSA-N
XLogP2.72
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 136827880
(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135904365
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-[(5S)-4,7-dioxo-5-(phenylcarbamoyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135886172
ethyl 1-(6-bromo-1H-benzimidazol-2-yl)piperidine-4-carboxylate
CID 82563531
ethyl 1-[(5R)-5-(ethylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135895070
5-(2-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135904358
ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
CID 70654030
ethyl 1-(3-oxo-2H-1,2,4-triazin-5-yl)piperidine-4-carboxylate
CID 9124455
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-(2-oxo-1H-pyrazin-3-yl)piperidine-4-carboxylate
CID 115650147
ethyl 1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylate
CID 66656004

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate (CID 136827887) is ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ncc4c(c3c(=O)[nH]2)C[C@H](c2ccccc2O)CC4=O)CC1.
What is the InChIKey of ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate?
The InChIKey is QLDGVBPNOCNEJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-34-24(33)14-7-9-29(10-8-14)25-27-22-21(23(32)28-25)17-11-15(12-20(31)18(17)13-26-22)16-5-3-4-6-19(16)30/h3-6,13-15,30H,2,7-12H2,1H3,(H,26,27,28,32)/t15-/m0/s1.
What are the key properties of ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate?
ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 136827887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).