benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C26H28N4O3 — CID 42855421

IUPACbenzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Oc2nc(N3CCCC3)nc3c2CN(C(=O)OCc2ccccc2)CC3)cc1
InChIInChI=1S/C26H28N4O3/c1-19-9-11-21(12-10-19)33-24-22-17-30(26(31)32-18-20-7-3-2-4-8-20)16-13-23(22)27-25(28-24)29-14-5-6-15-29/h2-4,7-12H,5-6,13-18H2,1H3
InChIKeyHOLFPOSRTWOJEC-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.87
Rot. Bonds5

About benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 42855421) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID42855421
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Namebenzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Oc2nc(N3CCCC3)nc3c2CN(C(=O)OCc2ccccc2)CC3)cc1
InChIInChI=1S/C26H28N4O3/c1-19-9-11-21(12-10-19)33-24-22-17-30(26(31)32-18-20-7-3-2-4-8-20)16-13-23(22)27-25(28-24)29-14-5-6-15-29/h2-4,7-12H,5-6,13-18H2,1H3
InChIKeyHOLFPOSRTWOJEC-UHFFFAOYSA-N
XLogP4.87
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050275
benzyl 2-(4-methylpiperidin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050415
furan-2-yl-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050277
2-(4-fluorophenyl)-1-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 46073296
1-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073656
furan-2-yl-[4-(4-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050479
benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855529
1-[4-(2-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 42871146
1-(2-morpholin-4-yl-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42871127
benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 10766397
(2-fluorophenyl)-[4-(3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871113
4-(4-fluoro-3-methylphenoxy)-N-phenyl-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46072991

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 42855421) is benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1ccc(Oc2nc(N3CCCC3)nc3c2CN(C(=O)OCc2ccccc2)CC3)cc1.
What is the InChIKey of benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is HOLFPOSRTWOJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-19-9-11-21(12-10-19)33-24-22-17-30(26(31)32-18-20-7-3-2-4-8-20)16-13-23(22)27-25(28-24)29-14-5-6-15-29/h2-4,7-12H,5-6,13-18H2,1H3.
What are the key properties of benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42855421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).