ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

C23H29N5O4 — CID 57019925

IUPACethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC3C(C=N2)CC=CN3NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N5O4/c1-2-30-22(29)17-7-10-27(11-8-17)23-24-14-18-4-3-9-28(21(18)26-23)25-13-16-5-6-19-20(12-16)32-15-31-19/h3,5-6,9,12,14,17-18,21,25H,2,4,7-8,10-11,13,15H2,1H3
InChIKeyZFURMDGEJGDDNL-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.30
Rot. Bonds5

About ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 57019925) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID57019925
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Nameethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NC3C(C=N2)CC=CN3NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H29N5O4/c1-2-30-22(29)17-7-10-27(11-8-17)23-24-14-18-4-3-9-28(21(18)26-23)25-13-16-5-6-19-20(12-16)32-15-31-19/h3,5-6,9,12,14,17-18,21,25H,2,4,7-8,10-11,13,15H2,1H3
InChIKeyZFURMDGEJGDDNL-UHFFFAOYSA-N
XLogP2.30
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
ethyl 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289769
ethyl 1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289817
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 25314851
ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
CID 75555753

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate (CID 57019925) is ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NC3C(C=N2)CC=CN3NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is ZFURMDGEJGDDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-2-30-22(29)17-7-10-27(11-8-17)23-24-14-18-4-3-9-28(21(18)26-23)25-13-16-5-6-19-20(12-16)32-15-31-19/h3,5-6,9,12,14,17-18,21,25H,2,4,7-8,10-11,13,15H2,1H3.
What are the key properties of ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-5,8a-dihydro-4aH-pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 57019925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).