ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

C22H29N5O2 — CID 5260812

IUPACethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C)nc3c2CN(Cc2cccnc2)CC3)CC1
InChIInChI=1S/C22H29N5O2/c1-3-29-22(28)18-6-11-27(12-7-18)21-19-15-26(14-17-5-4-9-23-13-17)10-8-20(19)24-16(2)25-21/h4-5,9,13,18H,3,6-8,10-12,14-15H2,1-2H3
InChIKeyJNZSRDIBBFCIII-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.52
Rot. Bonds5

About ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 5260812) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID5260812
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Nameethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C)nc3c2CN(Cc2cccnc2)CC3)CC1
InChIInChI=1S/C22H29N5O2/c1-3-29-22(28)18-6-11-27(12-7-18)21-19-15-26(14-17-5-4-9-23-13-17)10-8-20(19)24-16(2)25-21/h4-5,9,13,18H,3,6-8,10-12,14-15H2,1-2H3
InChIKeyJNZSRDIBBFCIII-UHFFFAOYSA-N
XLogP2.52
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (CID 5260812) is ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(C)nc3c2CN(Cc2cccnc2)CC3)CC1.
What is the InChIKey of ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is JNZSRDIBBFCIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-3-29-22(28)18-6-11-27(12-7-18)21-19-15-26(14-17-5-4-9-23-13-17)10-8-20(19)24-16(2)25-21/h4-5,9,13,18H,3,6-8,10-12,14-15H2,1-2H3.
What are the key properties of ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 395.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methyl-6-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 5260812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).