2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H30N4O4S — CID 136766587

IUPAC2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3[C@H]4CCCC[C@H]34)[nH]c2=O)C1
InChIInChI=1S/C21H30N4O4S/c1-30(28,29)24-11-9-15-16(12-24)22-19(23-20(15)26)17-8-4-5-10-25(17)21(27)18-13-6-2-3-7-14(13)18/h13-14,17-18H,2-12H2,1H3,(H,22,23,26)/t13-,14-,17-/m0/s1
InChIKeyLSJXOPXAXGBVDD-ZQIUZPCESA-N
MW434.56 g/mol
LogP1.58
Rot. Bonds3

About 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136766587) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136766587
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3[C@H]4CCCC[C@H]34)[nH]c2=O)C1
InChIInChI=1S/C21H30N4O4S/c1-30(28,29)24-11-9-15-16(12-24)22-19(23-20(15)26)17-8-4-5-10-25(17)21(27)18-13-6-2-3-7-14(13)18/h13-14,17-18H,2-12H2,1H3,(H,22,23,26)/t13-,14-,17-/m0/s1
InChIKeyLSJXOPXAXGBVDD-ZQIUZPCESA-N
XLogP1.58
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136766587) is 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3[C@H]4CCCC[C@H]34)[nH]c2=O)C1.
What is the InChIKey of 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LSJXOPXAXGBVDD-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-30(28,29)24-11-9-15-16(12-24)22-19(23-20(15)26)17-8-4-5-10-25(17)21(27)18-13-6-2-3-7-14(13)18/h13-14,17-18H,2-12H2,1H3,(H,22,23,26)/t13-,14-,17-/m0/s1.
What are the key properties of 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 434.56 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136766587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).