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

C22H30N4O3 — CID 136735247

IUPAC7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cc(CN2CCc3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)C2)ccc1O
InChIInChI=1S/C22H30N4O3/c1-3-29-20-12-16(7-8-19(20)27)13-25-11-9-17-18(14-25)23-22(24-21(17)28)26-10-5-4-6-15(26)2/h7-8,12,15,27H,3-6,9-11,13-14H2,1-2H3,(H,23,24,28)/t15-/m0/s1
InChIKeyRSJXJUJHNYDOHH-HNNXBMFYSA-N
MW398.51 g/mol
LogP2.81
Rot. Bonds5

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

7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136735247) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136735247
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1cc(CN2CCc3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)C2)ccc1O
InChIInChI=1S/C22H30N4O3/c1-3-29-20-12-16(7-8-19(20)27)13-25-11-9-17-18(14-25)23-22(24-21(17)28)26-10-5-4-6-15(26)2/h7-8,12,15,27H,3-6,9-11,13-14H2,1-2H3,(H,23,24,28)/t15-/m0/s1
InChIKeyRSJXJUJHNYDOHH-HNNXBMFYSA-N
XLogP2.81
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-hydroxyphenyl)methyl]-2-(2-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707099
2-(2-methylpiperidin-1-yl)-7-(quinoxalin-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707103
7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888396
2-(2-methylpiperidin-1-yl)-7-[(6-methyl-2-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719730
2-tert-butyl-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918846
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-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926607
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
2-cyclopropyl-6-[(3,4-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918298
7-[(3,4-diethoxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865008
N-cyclopentyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 3645638
7-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136673329

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136735247) is 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1cc(CN2CCc3c(nc(N4CCCC[C@@H]4C)[nH]c3=O)C2)ccc1O.
What is the InChIKey of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RSJXJUJHNYDOHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-29-20-12-16(7-8-19(20)27)13-25-11-9-17-18(14-25)23-22(24-21(17)28)26-10-5-4-6-15(26)2/h7-8,12,15,27H,3-6,9-11,13-14H2,1-2H3,(H,23,24,28)/t15-/m0/s1.
What are the key properties of 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136735247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).