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

C24H36N4O3 — CID 136774754

IUPAC2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2
InChIInChI=1S/C24H36N4O3/c29-22(15-17-5-2-1-3-6-17)28-11-4-7-21(28)23-25-20-8-12-27(16-19(20)24(30)26-23)18-9-13-31-14-10-18/h17-18,21H,1-16H2,(H,25,26,30)/t21-/m0/s1
InChIKeyWWQSSMRHLADREB-NRFANRHFSA-N
MW428.58 g/mol
LogP2.94
Rot. Bonds4

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

2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136774754) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136774754
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2
InChIInChI=1S/C24H36N4O3/c29-22(15-17-5-2-1-3-6-17)28-11-4-7-21(28)23-25-20-8-12-27(16-19(20)24(30)26-23)18-9-13-31-14-10-18/h17-18,21H,1-16H2,(H,25,26,30)/t21-/m0/s1
InChIKeyWWQSSMRHLADREB-NRFANRHFSA-N
XLogP2.94
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136774754) is 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(CC1CCCCC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C1CCOCC1)CC2.
What is the InChIKey of 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WWQSSMRHLADREB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N4O3/c29-22(15-17-5-2-1-3-6-17)28-11-4-7-21(28)23-25-20-8-12-27(16-19(20)24(30)26-23)18-9-13-31-14-10-18/h17-18,21H,1-16H2,(H,25,26,30)/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 428.58 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-6-(oxan-4-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136774754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).