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

C22H26N4O3 — CID 136774936

IUPAC7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)CCc4ccccc4)C3)[nH]c2=O)C1
InChIInChI=1S/C22H26N4O3/c1-15(27)25-12-10-18-19(14-25)23-21(24-22(18)29)17-9-11-26(13-17)20(28)8-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,23,24,29)/t17-/m1/s1
InChIKeyMWXFBEHRXJBJCX-QGZVFWFLSA-N
MW394.48 g/mol
LogP1.62
Rot. Bonds4

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

7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136774936) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136774936
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)CCc4ccccc4)C3)[nH]c2=O)C1
InChIInChI=1S/C22H26N4O3/c1-15(27)25-12-10-18-19(14-25)23-21(24-22(18)29)17-9-11-26(13-17)20(28)8-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,23,24,29)/t17-/m1/s1
InChIKeyMWXFBEHRXJBJCX-QGZVFWFLSA-N
XLogP1.62
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682117
7-acetyl-2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797000
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891595
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
2-[(2S)-1-methylpiperidin-2-yl]-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136673423
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
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
7-(cyclopropanecarbonyl)-2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797039
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-cyclopentyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796482

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136774936) is 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)CCc4ccccc4)C3)[nH]c2=O)C1.
What is the InChIKey of 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MWXFBEHRXJBJCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15(27)25-12-10-18-19(14-25)23-21(24-22(18)29)17-9-11-26(13-17)20(28)8-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,23,24,29)/t17-/m1/s1.
What are the key properties of 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 394.48 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).