7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H26N6O3 — CID 136735641

IUPAC7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc([C@H]4CCN(C(=O)c5cnccn5)C4)[nH]c3=O)C2)cc1
InChIInChI=1S/C24H26N6O3/c1-33-18-4-2-16(3-5-18)13-29-10-7-19-21(15-29)27-22(28-23(19)31)17-6-11-30(14-17)24(32)20-12-25-8-9-26-20/h2-5,8-9,12,17H,6-7,10-11,13-15H2,1H3,(H,27,28,31)/t17-/m0/s1
InChIKeyGPUPHHGGFYNINQ-KRWDZBQOSA-N
MW446.51 g/mol
LogP1.76
Rot. Bonds5

About 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136735641) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136735641
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3c(nc([C@H]4CCN(C(=O)c5cnccn5)C4)[nH]c3=O)C2)cc1
InChIInChI=1S/C24H26N6O3/c1-33-18-4-2-16(3-5-18)13-29-10-7-19-21(15-29)27-22(28-23(19)31)17-6-11-30(14-17)24(32)20-12-25-8-9-26-20/h2-5,8-9,12,17H,6-7,10-11,13-15H2,1H3,(H,27,28,31)/t17-/m0/s1
InChIKeyGPUPHHGGFYNINQ-KRWDZBQOSA-N
XLogP1.76
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-methoxyphenyl)methyl]-2-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137036566
7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850538
2-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865920
2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735616
2-[(3R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766630
2-[(3S)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860745
2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158780
2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682084
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681577
7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774935
2-cyclohexyl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867260

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136735641) is 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN2CCc3c(nc([C@H]4CCN(C(=O)c5cnccn5)C4)[nH]c3=O)C2)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GPUPHHGGFYNINQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-33-18-4-2-16(3-5-18)13-29-10-7-19-21(15-29)27-22(28-23(19)31)17-6-11-30(14-17)24(32)20-12-25-8-9-26-20/h2-5,8-9,12,17H,6-7,10-11,13-15H2,1H3,(H,27,28,31)/t17-/m0/s1.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 446.51 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-2-[(3S)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136735641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).