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

C23H30N4O2S — CID 136891810

IUPAC6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1CCC(N2CCc3nc([C@H]4CCCN4C(=O)c4cccs4)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C23H30N4O2S/c1-15-6-8-16(9-7-15)26-12-10-18-17(14-26)22(28)25-21(24-18)19-4-2-11-27(19)23(29)20-5-3-13-30-20/h3,5,13,15-16,19H,2,4,6-12,14H2,1H3,(H,24,25,28)/t15?,16?,19-/m1/s1
InChIKeyVRJOPKXRWFBMKL-LADRWXRNSA-N
MW426.59 g/mol
LogP3.75
Rot. Bonds3

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

6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136891810) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136891810
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1CCC(N2CCc3nc([C@H]4CCCN4C(=O)c4cccs4)[nH]c(=O)c3C2)CC1
InChIInChI=1S/C23H30N4O2S/c1-15-6-8-16(9-7-15)26-12-10-18-17(14-26)22(28)25-21(24-18)19-4-2-11-27(19)23(29)20-5-3-13-30-20/h3,5,13,15-16,19H,2,4,6-12,14H2,1H3,(H,24,25,28)/t15?,16?,19-/m1/s1
InChIKeyVRJOPKXRWFBMKL-LADRWXRNSA-N
XLogP3.75
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-propan-2-yl-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891216
6-(4-methylcyclohexyl)-2-[(2S)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891805
6-(cyclohexylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681630
2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796830
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-6-(4-methylcyclohexyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796755
7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681688
2-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681663
6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681562
2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860325
2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681667
6-cyclohexyl-2-[(2S)-1-(4-methylbenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860787
6-cyclohexyl-2-[1-(1-ethylpyrazole-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796276

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136891810) is 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1CCC(N2CCc3nc([C@H]4CCCN4C(=O)c4cccs4)[nH]c(=O)c3C2)CC1.
What is the InChIKey of 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VRJOPKXRWFBMKL-LADRWXRNSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-15-6-8-16(9-7-15)26-12-10-18-17(14-26)22(28)25-21(24-18)19-4-2-11-27(19)23(29)20-5-3-13-30-20/h3,5,13,15-16,19H,2,4,6-12,14H2,1H3,(H,24,25,28)/t15?,16?,19-/m1/s1.
What are the key properties of 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 426.59 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136891810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).