1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C24H23N3O4 — CID 134789525

IUPAC1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CN(C(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C24H23N3O4/c1-3-22-25-19-10-11-27(24(28)16-6-9-20-21(12-16)31-14-30-20)13-18(19)23(26-22)15-4-7-17(29-2)8-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyGRDORMUUVQZPMC-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.64
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 134789525) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID134789525
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CN(C(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C24H23N3O4/c1-3-22-25-19-10-11-27(24(28)16-6-9-20-21(12-16)31-14-30-20)13-18(19)23(26-22)15-4-7-17(29-2)8-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyGRDORMUUVQZPMC-UHFFFAOYSA-N
XLogP3.64
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 134794583
(4-fluorophenyl)-[2-(4-methoxyphenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134792089
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
1,3-benzodioxol-5-yl-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 113090206
(6-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134795013
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
1,3-benzodioxol-5-yl-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 71837230
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327211

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 134789525) is 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CCc1nc2c(c(-c3ccc(OC)cc3)n1)CN(C(=O)c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is GRDORMUUVQZPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-3-22-25-19-10-11-27(24(28)16-6-9-20-21(12-16)31-14-30-20)13-18(19)23(26-22)15-4-7-17(29-2)8-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 417.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 134789525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).