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

C22H32N4O4S — CID 136766586

IUPAC2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3[C@H]4CCCC[C@H]34)[nH]c2=O)C1
InChIInChI=1S/C22H32N4O4S/c1-2-31(29,30)25-12-10-16-17(13-25)23-20(24-21(16)27)18-9-5-6-11-26(18)22(28)19-14-7-3-4-8-15(14)19/h14-15,18-19H,2-13H2,1H3,(H,23,24,27)/t14-,15-,18+/m0/s1
InChIKeyIHSMGNKKHVHFFU-RLFYNMQTSA-N
MW448.59 g/mol
LogP1.97
Rot. Bonds4

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

2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136766586) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136766586
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3[C@H]4CCCC[C@H]34)[nH]c2=O)C1
InChIInChI=1S/C22H32N4O4S/c1-2-31(29,30)25-12-10-16-17(13-25)23-20(24-21(16)27)18-9-5-6-11-26(18)22(28)19-14-7-3-4-8-15(14)19/h14-15,18-19H,2-13H2,1H3,(H,23,24,27)/t14-,15-,18+/m0/s1
InChIKeyIHSMGNKKHVHFFU-RLFYNMQTSA-N
XLogP1.97
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676486
2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676487
2-[(2S)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766585
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
2-[(2R)-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 136766588
7-methylsulfonyl-2-[(2S)-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 136766589
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
2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774756
2-[(2R)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774757
2-[1-(Cyclohexanecarbonyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796181
2-[1-(2-Cyclohexylacetyl)piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796182
2-[1-(Cyclohexanecarbonyl)piperidin-2-yl]-6-ethylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796389

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136766586) is 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCS(=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-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IHSMGNKKHVHFFU-RLFYNMQTSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-2-31(29,30)25-12-10-16-17(13-25)23-20(24-21(16)27)18-9-5-6-11-26(18)22(28)19-14-7-3-4-8-15(14)19/h14-15,18-19H,2-13H2,1H3,(H,23,24,27)/t14-,15-,18+/m0/s1.
What are the key properties of 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 448.59 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136766586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).