2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone

C22H26N4O3 — CID 92571816

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1ncc2c(n1)CCNC2
InChIInChI=1S/C22H26N4O3/c27-21(12-15-4-5-19-20(11-15)29-10-9-28-19)26-8-2-1-3-18(26)22-24-14-16-13-23-7-6-17(16)25-22/h4-5,11,14,18,23H,1-3,6-10,12-13H2/t18-/m0/s1
InChIKeyORDLCSJOTDTYTP-SFHVURJKSA-N
MW394.48 g/mol
LogP2.19
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone (PubChem CID 92571816) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
PubChem CID92571816
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1ncc2c(n1)CCNC2
InChIInChI=1S/C22H26N4O3/c27-21(12-15-4-5-19-20(11-15)29-10-9-28-19)26-8-2-1-3-18(26)22-24-14-16-13-23-7-6-17(16)25-22/h4-5,11,14,18,23H,1-3,6-10,12-13H2/t18-/m0/s1
InChIKeyORDLCSJOTDTYTP-SFHVURJKSA-N
XLogP2.19
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110240369
2-cyclopentyl-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92567872
2-(2-fluorophenyl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110240733
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92571825
3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92595620
3-(4-methoxyphenyl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110240725
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110245858
5,6,7,8-tetrahydronaphthalen-2-yl-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 92571763
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92571842
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92560099
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92571830
3,4-dihydro-1H-isochromen-1-yl-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 110240779

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone (CID 92571816) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCCC[C@H]1c1ncc2c(n1)CCNC2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone?
The InChIKey is ORDLCSJOTDTYTP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(12-15-4-5-19-20(11-15)29-10-9-28-19)26-8-2-1-3-18(26)22-24-14-16-13-23-7-6-17(16)25-22/h4-5,11,14,18,23H,1-3,6-10,12-13H2/t18-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92571816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).