2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H26N4O4 — CID 136869437

IUPAC2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)[nH]c(=O)c2C1
InChIInChI=1S/C22H26N4O4/c1-25-8-6-17-16(13-25)21(27)24-20(23-17)15-3-2-7-26(12-15)22(28)14-4-5-18-19(11-14)30-10-9-29-18/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,23,24,27)/t15-/m0/s1
InChIKeyHUPLNJSCWWRAJN-HNNXBMFYSA-N
MW410.47 g/mol
LogP1.55
Rot. Bonds2

About 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136869437) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136869437
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCN1CCc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)[nH]c(=O)c2C1
InChIInChI=1S/C22H26N4O4/c1-25-8-6-17-16(13-25)21(27)24-20(23-17)15-3-2-7-26(12-15)22(28)14-4-5-18-19(11-14)30-10-9-29-18/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,23,24,27)/t15-/m0/s1
InChIKeyHUPLNJSCWWRAJN-HNNXBMFYSA-N
XLogP1.55
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869436
2-[1-(2-fluorobenzoyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795630
2-[(3R)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869432
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-6-(4-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860792
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795642
2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869431
2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136899364
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125025134
6-(4-methylcyclohexyl)-2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796146
2-[(3R)-1-[(2R)-2-(2-fluorophenoxy)butanoyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892024
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136869437) is 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CN1CCc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HUPLNJSCWWRAJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-25-8-6-17-16(13-25)21(27)24-20(23-17)15-3-2-7-26(12-15)22(28)14-4-5-18-19(11-14)30-10-9-29-18/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,23,24,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 410.47 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136869437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).