ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

C25H33N3O3 — CID 126618690

IUPACethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
SMILESCCOC(=O)CC(C)CN1CCc2nc(C3CC(OCc4ccccc4)C3)ncc2C1
InChIInChI=1S/C25H33N3O3/c1-3-30-24(29)11-18(2)15-28-10-9-23-21(16-28)14-26-25(27-23)20-12-22(13-20)31-17-19-7-5-4-6-8-19/h4-8,14,18,20,22H,3,9-13,15-17H2,1-2H3
InChIKeyXTRGPZZVVWJDDX-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.89
Rot. Bonds9

About ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate

ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (PubChem CID 126618690) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
PubChem CID126618690
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nameethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
SMILESCCOC(=O)CC(C)CN1CCc2nc(C3CC(OCc4ccccc4)C3)ncc2C1
InChIInChI=1S/C25H33N3O3/c1-3-30-24(29)11-18(2)15-28-10-9-23-21(16-28)14-26-25(27-23)20-12-22(13-20)31-17-19-7-5-4-6-8-19/h4-8,14,18,20,22H,3,9-13,15-17H2,1-2H3
InChIKeyXTRGPZZVVWJDDX-UHFFFAOYSA-N
XLogP3.89
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The IUPAC name of ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate (CID 126618690) is ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is CCOC(=O)CC(C)CN1CCc2nc(C3CC(OCc4ccccc4)C3)ncc2C1.
What is the InChIKey of ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
The InChIKey is XTRGPZZVVWJDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-30-24(29)11-18(2)15-28-10-9-23-21(16-28)14-26-25(27-23)20-12-22(13-20)31-17-19-7-5-4-6-8-19/h4-8,14,18,20,22H,3,9-13,15-17H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate?
ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate has a molecular weight of 423.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[2-(3-phenylmethoxycyclobutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate is sourced from PubChem (CID 126618690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).