7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H28N4O4 — CID 136707114

IUPAC7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1CN1CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C1)OCO2
InChIInChI=1S/C22H28N4O4/c1-14-3-7-26(8-4-14)22-23-17-12-25(6-5-16(17)21(27)24-22)11-15-9-19-20(30-13-29-19)10-18(15)28-2/h9-10,14H,3-8,11-13H2,1-2H3,(H,23,24,27)
InChIKeyIRNIYXJUEGEDJQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.30
Rot. Bonds4

About 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136707114) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136707114
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1CN1CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C1)OCO2
InChIInChI=1S/C22H28N4O4/c1-14-3-7-26(8-4-14)22-23-17-12-25(6-5-16(17)21(27)24-22)11-15-9-19-20(30-13-29-19)10-18(15)28-2/h9-10,14H,3-8,11-13H2,1-2H3,(H,23,24,27)
InChIKeyIRNIYXJUEGEDJQ-UHFFFAOYSA-N
XLogP2.30
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2-methoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707140
6-[(2,5-difluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674509
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674493
7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136735468
7-(3,4-dimethoxybenzoyl)-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707059
7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888421
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552
7-[(2,5-difluorophenyl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888369
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137061499
6-[(5-methylfuran-2-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135880386
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090572
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680816

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136707114) is 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc2c(cc1CN1CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C1)OCO2.
What is the InChIKey of 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IRNIYXJUEGEDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14-3-7-26(8-4-14)22-23-17-12-25(6-5-16(17)21(27)24-22)11-15-9-19-20(30-13-29-19)10-18(15)28-2/h9-10,14H,3-8,11-13H2,1-2H3,(H,23,24,27).
What are the key properties of 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 412.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(4-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136707114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).