2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H32N4O4S — CID 136891675

IUPAC2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)CCCCC1
InChIInChI=1S/C21H32N4O4S/c1-21(10-5-3-6-11-21)20(27)25-12-7-4-8-17(25)18-22-16-14-24(30(2,28)29)13-9-15(16)19(26)23-18/h17H,3-14H2,1-2H3,(H,22,23,26)/t17-/m1/s1
InChIKeyAVPFFKVHCPAFSA-QGZVFWFLSA-N
MW436.58 g/mol
LogP2.11
Rot. Bonds3

About 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891675) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136891675
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)CCCCC1
InChIInChI=1S/C21H32N4O4S/c1-21(10-5-3-6-11-21)20(27)25-12-7-4-8-17(25)18-22-16-14-24(30(2,28)29)13-9-15(16)19(26)23-18/h17H,3-14H2,1-2H3,(H,22,23,26)/t17-/m1/s1
InChIKeyAVPFFKVHCPAFSA-QGZVFWFLSA-N
XLogP2.11
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747
2-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796682
7-methylsulfonyl-2-[(2S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158744
7-methylsulfonyl-2-[(2R)-1-[(1R,2S,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766590
7-methylsulfonyl-2-[1-(tricyclo[3.2.1.02,4]octane-3-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796695
7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891653
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892414
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796663
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892407
2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796697

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891675) is 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)CCCCC1.
What is the InChIKey of 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AVPFFKVHCPAFSA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-21(10-5-3-6-11-21)20(27)25-12-7-4-8-17(25)18-22-16-14-24(30(2,28)29)13-9-15(16)19(26)23-18/h17H,3-14H2,1-2H3,(H,22,23,26)/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 436.58 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(1-methylcyclohexanecarbonyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).