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

C23H28N4O4 — CID 136774935

IUPAC7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CCC(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(C)=O)C4)C2)cc1
InChIInChI=1S/C23H28N4O4/c1-15(28)26-12-10-19-20(14-26)24-22(25-23(19)30)17-9-11-27(13-17)21(29)8-5-16-3-6-18(31-2)7-4-16/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,24,25,30)/t17-/m0/s1
InChIKeyRAMZVFAPJJGPRL-KRWDZBQOSA-N
MW424.50 g/mol
LogP1.63
Rot. Bonds5

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

7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136774935) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136774935
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CCC(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(C)=O)C4)C2)cc1
InChIInChI=1S/C23H28N4O4/c1-15(28)26-12-10-19-20(14-26)24-22(25-23(19)30)17-9-11-27(13-17)21(29)8-5-16-3-6-18(31-2)7-4-16/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,24,25,30)/t17-/m0/s1
InChIKeyRAMZVFAPJJGPRL-KRWDZBQOSA-N
XLogP1.63
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774936
7-acetyl-2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797000
7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682117
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-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891595
2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850459
7-(cyclopropanecarbonyl)-2-[(3R)-1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681393
7-(cyclopropanecarbonyl)-2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797039
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
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-cyclopropyl-6-[2-(4-methoxyphenyl)acetyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 154769069
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

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CCC(=O)N2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(C)=O)C4)C2)cc1.
What is the InChIKey of 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RAMZVFAPJJGPRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-15(28)26-12-10-19-20(14-26)24-22(25-23(19)30)17-9-11-27(13-17)21(29)8-5-16-3-6-18(31-2)7-4-16/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,24,25,30)/t17-/m0/s1.
What are the key properties of 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 424.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-[(3S)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).