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

C24H28N4O3 — CID 136682117

IUPAC7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1
InChIInChI=1S/C24H28N4O3/c29-21(9-6-16-4-2-1-3-5-16)27-12-10-18(14-27)22-25-20-15-28(24(31)17-7-8-17)13-11-19(20)23(30)26-22/h1-5,17-18H,6-15H2,(H,25,26,30)/t18-/m0/s1
InChIKeyXEQUJWHNNVIWED-SFHVURJKSA-N
MW420.51 g/mol
LogP2.01
Rot. Bonds5

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

7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136682117) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136682117
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1
InChIInChI=1S/C24H28N4O3/c29-21(9-6-16-4-2-1-3-5-16)27-12-10-18(14-27)22-25-20-15-28(24(31)17-7-8-17)13-11-19(20)23(30)26-22/h1-5,17-18H,6-15H2,(H,25,26,30)/t18-/m0/s1
InChIKeyXEQUJWHNNVIWED-SFHVURJKSA-N
XLogP2.01
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(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
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-(cyclobutanecarbonyl)-2-[1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797060
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
7-(cyclopropanecarbonyl)-2-[(3R)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774672
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-cyclopentyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796482
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
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-(cyclobutanecarbonyl)-2-[(3R)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090461

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136682117) is 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(CCc1ccccc1)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(C(=O)C2CC2)C3)C1.
What is the InChIKey of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XEQUJWHNNVIWED-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-21(9-6-16-4-2-1-3-5-16)27-12-10-18(14-27)22-25-20-15-28(24(31)17-7-8-17)13-11-19(20)23(30)26-22/h1-5,17-18H,6-15H2,(H,25,26,30)/t18-/m0/s1.
What are the key properties of 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropanecarbonyl)-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136682117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).