2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C22H28N4O3 — CID 92597870

IUPAC2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCc3nc([C@@H]4CCCNC4)ncc3C2)cc1OC
InChIInChI=1S/C22H28N4O3/c1-28-19-6-5-15(10-20(19)29-2)11-21(27)26-9-7-18-17(14-26)13-24-22(25-18)16-4-3-8-23-12-16/h5-6,10,13,16,23H,3-4,7-9,11-12,14H2,1-2H3/t16-/m1/s1
InChIKeyJZLWEHFZDLTLQV-MRXNPFEDSA-N
MW396.49 g/mol
LogP2.09
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92597870) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID92597870
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCc3nc([C@@H]4CCCNC4)ncc3C2)cc1OC
InChIInChI=1S/C22H28N4O3/c1-28-19-6-5-15(10-20(19)29-2)11-21(27)26-9-7-18-17(14-26)13-24-22(25-18)16-4-3-8-23-12-16/h5-6,10,13,16,23H,3-4,7-9,11-12,14H2,1-2H3/t16-/m1/s1
InChIKeyJZLWEHFZDLTLQV-MRXNPFEDSA-N
XLogP2.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92594562
2-(3,4-dimethoxyphenyl)-1-[2-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110245912
2-(4-fluorophenyl)-1-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 110241630
2-(2-fluorophenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92572516
6-[(3,4-dimethoxyphenyl)methyl]-2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 110241610
2-phenoxy-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92575358
2-phenoxy-1-[2-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92575359
3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92601648
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-(4-methylpiperidin-1-yl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92584217
2-[(2S)-2-methylpiperidin-1-yl]-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92583946
2-[(2R)-2-methylpiperidin-1-yl]-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92583945

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92597870) is 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is COc1ccc(CC(=O)N2CCc3nc([C@@H]4CCCNC4)ncc3C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is JZLWEHFZDLTLQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-28-19-6-5-15(10-20(19)29-2)11-21(27)26-9-7-18-17(14-26)13-24-22(25-18)16-4-3-8-23-12-16/h5-6,10,13,16,23H,3-4,7-9,11-12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92597870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).