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

C24H36N4O2 — CID 136774750

IUPAC2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCC2)C3)C1
InChIInChI=1S/C24H36N4O2/c29-22(14-17-6-2-1-3-7-17)28-12-10-18(15-28)23-25-21-16-27(19-8-4-5-9-19)13-11-20(21)24(30)26-23/h17-19H,1-16H2,(H,25,26,30)/t18-/m1/s1
InChIKeyLDUOVGMYCPYIAO-GOSISDBHSA-N
MW412.58 g/mol
LogP3.36
Rot. Bonds4

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

2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136774750) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136774750
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCC2)C3)C1
InChIInChI=1S/C24H36N4O2/c29-22(14-17-6-2-1-3-7-17)28-12-10-18(15-28)23-25-21-16-27(19-8-4-5-9-19)13-11-20(21)24(30)26-23/h17-19H,1-16H2,(H,25,26,30)/t18-/m1/s1
InChIKeyLDUOVGMYCPYIAO-GOSISDBHSA-N
XLogP3.36
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-Cyclopentyl-2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796946
7-Cyclohexyl-2-(1-propanoylpyrrolidin-3-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796967
2-[3-(2-Methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 135719586
(6aS,9aR)-8-(cyclohexanecarbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680914
2-[1-(Cyclohexanecarbonyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797066
2-Cyclohexyl-7-(cyclopentylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866080
Tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
CID 135920226
5-{2-[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-ethyl-6-methylpyrimidin-4(3H)-one
CID 136217029
(1S,10S)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676346
(1R,10R)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136676347
2-[1-(Cyclopentanecarbonyl)pyrrolidin-2-yl]-6-(4-methylcyclohexyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136711446
(1S,10R)-13-(3-cyclopentylpropanoyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136763858

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136774750) is 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCC2)C3)C1.
What is the InChIKey of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LDUOVGMYCPYIAO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H36N4O2/c29-22(14-17-6-2-1-3-7-17)28-12-10-18(15-28)23-25-21-16-27(19-8-4-5-9-19)13-11-20(21)24(30)26-23/h17-19H,1-16H2,(H,25,26,30)/t18-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 412.58 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-cyclopentyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).