6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H32N4O3 — CID 136796842

IUPAC6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C22H32N4O3/c1-2-19(27)26-11-6-9-18(26)21-23-17-10-12-25(14-16(17)22(29)24-21)20(28)13-15-7-4-3-5-8-15/h15,18H,2-14H2,1H3,(H,23,24,29)
InChIKeySMNJHHJXGVENAZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.70
Rot. Bonds4

About 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796842) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796842
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(C(=O)CC1CCCCC1)CC2
InChIInChI=1S/C22H32N4O3/c1-2-19(27)26-11-6-9-18(26)21-23-17-10-12-25(14-16(17)22(29)24-21)20(28)13-15-7-4-3-5-8-15/h15,18H,2-14H2,1H3,(H,23,24,29)
InChIKeySMNJHHJXGVENAZ-UHFFFAOYSA-N
XLogP2.70
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-cyclopentylacetyl)-2-[(2R)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891746
7-acetyl-2-[(2R)-1-(2-cyclohexylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774883
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-6-(4-methylcyclohexyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796755
2-[(2R)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774717
6-(2-cyclopentylacetyl)-2-[1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796377
6-(2-cyclopentylacetyl)-2-[1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796380
2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774699
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796355
2-[(2R)-1-(cyclobutanecarbonyl)piperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774817
6-acetyl-2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774869
2-[(2R)-1-(3-cyclopentylpropanoyl)pyrrolidin-2-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891180
2-[(2S)-1-benzoylpiperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869518

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796842) is 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(C(=O)CC1CCCCC1)CC2.
What is the InChIKey of 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SMNJHHJXGVENAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-2-19(27)26-11-6-9-18(26)21-23-17-10-12-25(14-16(17)22(29)24-21)20(28)13-15-7-4-3-5-8-15/h15,18H,2-14H2,1H3,(H,23,24,29).
What are the key properties of 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 400.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).