7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H30N4O3 — CID 142943097

IUPAC7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C([C@H]1CC[C@@H](NC2CCOCC2)C1)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1
InChIInChI=1S/C24H30N4O3/c29-23-20-8-11-28(15-21(20)26-22(27-23)16-4-2-1-3-5-16)24(30)17-6-7-19(14-17)25-18-9-12-31-13-10-18/h1-5,17-19,25H,6-15H2,(H,26,27,29)/t17-,19+/m0/s1
InChIKeyCJYUCINUIVBXLT-PKOBYXMFSA-N
MW422.53 g/mol
LogP2.26
Rot. Bonds4

About 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 142943097) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID142943097
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C([C@H]1CC[C@@H](NC2CCOCC2)C1)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1
InChIInChI=1S/C24H30N4O3/c29-23-20-8-11-28(15-21(20)26-22(27-23)16-4-2-1-3-5-16)24(30)17-6-7-19(14-17)25-18-9-12-31-13-10-18/h1-5,17-19,25H,6-15H2,(H,26,27,29)/t17-,19+/m0/s1
InChIKeyCJYUCINUIVBXLT-PKOBYXMFSA-N
XLogP2.26
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2R)-5-oxopyrrolidine-2-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135990837
7-[(3R)-1-methylpiperidine-3-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136733959
N-[(2S)-3-hydroxy-1-oxo-1-(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]acetamide
CID 136883840
6-acetyl-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135478590
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
6-(cyclopentanecarbonyl)-2-(3-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135772033
7-(5-methylpyrazolidine-3-carbonyl)-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137272433
7-[(2S)-oxolane-2-carbonyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136678905
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-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 135990735
7-[(2R)-2-imidazol-1-ylpropanoyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136706442
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142826952

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 142943097) is 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C([C@H]1CC[C@@H](NC2CCOCC2)C1)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1.
What is the InChIKey of 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CJYUCINUIVBXLT-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-23-20-8-11-28(15-21(20)26-22(27-23)16-4-2-1-3-5-16)24(30)17-6-7-19(14-17)25-18-9-12-31-13-10-18/h1-5,17-19,25H,6-15H2,(H,26,27,29)/t17-,19+/m0/s1.
What are the key properties of 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 422.53 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 142943097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).