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

C25H32N6O2 — CID 136888421

IUPAC7-[[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
SMILESCOc1ccc(CN2CCc3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)C2)cc1Cn1cccn1
InChIInChI=1S/C25H32N6O2/c1-18-5-3-10-30(14-18)25-27-22-17-29(12-8-21(22)24(32)28-25)15-19-6-7-23(33-2)20(13-19)16-31-11-4-9-26-31/h4,6-7,9,11,13,18H,3,5,8,10,12,14-17H2,1-2H3,(H,27,28,32)/t18-/m0/s1
InChIKeyHAHRBECOQPAEBO-SFHVURJKSA-N
MW448.57 g/mol
LogP2.82
Rot. Bonds6

About 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

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 (PubChem CID 136888421) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID136888421
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name7-[[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
SMILESCOc1ccc(CN2CCc3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)C2)cc1Cn1cccn1
InChIInChI=1S/C25H32N6O2/c1-18-5-3-10-30(14-18)25-27-22-17-29(12-8-21(22)24(32)28-25)15-19-6-7-23(33-2)20(13-19)16-31-11-4-9-26-31/h4,6-7,9,11,13,18H,3,5,8,10,12,14-17H2,1-2H3,(H,27,28,32)/t18-/m0/s1
InChIKeyHAHRBECOQPAEBO-SFHVURJKSA-N
XLogP2.82
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[4-(diethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674448
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
7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135963480
2-[(3R)-3-methylpiperidin-1-yl]-7-[(4-oxochromen-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798366
7-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798373
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
6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137058276
6-[(2-hydroxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674454
2-[(3S)-3-methylpiperidin-1-yl]-6-[(4-morpholin-4-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136819821
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
7-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2CCc3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)C2)cc1Cn1cccn1.
What is the InChIKey of 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?
The InChIKey is HAHRBECOQPAEBO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-18-5-3-10-30(14-18)25-27-22-17-29(12-8-21(22)24(32)28-25)15-19-6-7-23(33-2)20(13-19)16-31-11-4-9-26-31/h4,6-7,9,11,13,18H,3,5,8,10,12,14-17H2,1-2H3,(H,27,28,32)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136888421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).