[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

C21H30N4O — CID 124915408

IUPAC[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCN1CCc2nc([C@H]3CCCN(C(=O)C4[C@H]5CCCC[C@@H]45)C3)ncc2C1
InChIInChI=1S/C21H30N4O/c1-24-10-8-18-15(12-24)11-22-20(23-18)14-5-4-9-25(13-14)21(26)19-16-6-2-3-7-17(16)19/h11,14,16-17,19H,2-10,12-13H2,1H3/t14-,16-,17+,19?/m0/s1
InChIKeyCSTYUORAKIUQKW-DBRDSBMUSA-N
MW354.50 g/mol
LogP2.61
Rot. Bonds2

About [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone

[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (PubChem CID 124915408) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
PubChem CID124915408
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
SMILESCN1CCc2nc([C@H]3CCCN(C(=O)C4[C@H]5CCCC[C@@H]45)C3)ncc2C1
InChIInChI=1S/C21H30N4O/c1-24-10-8-18-15(12-24)11-22-20(23-18)14-5-4-9-25(13-14)21(26)19-16-6-2-3-7-17(16)19/h11,14,16-17,19H,2-10,12-13H2,1H3/t14-,16-,17+,19?/m0/s1
InChIKeyCSTYUORAKIUQKW-DBRDSBMUSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

1-[(3R)-3-[6-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 92549077
1-[(3S)-3-[6-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 124800505
1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241198
1-[2-[(3R)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 124801685
1-[2-[(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549752
3,3-dimethyl-1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one
CID 92552165
[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 92608949
(5-cyclopropyl-1,2-oxazol-3-yl)-[(3R)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 92608926
[(3R)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 92559321
[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 92559323
(2R)-1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenylpropan-1-one
CID 92582598
1-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 92608905

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone (CID 124915408) is [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is CN1CCc2nc([C@H]3CCCN(C(=O)C4[C@H]5CCCC[C@@H]45)C3)ncc2C1.
What is the InChIKey of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is CSTYUORAKIUQKW-DBRDSBMUSA-N. The full InChI is InChI=1S/C21H30N4O/c1-24-10-8-18-15(12-24)11-22-20(23-18)14-5-4-9-25(13-14)21(26)19-16-6-2-3-7-17(16)19/h11,14,16-17,19H,2-10,12-13H2,1H3/t14-,16-,17+,19?/m0/s1.
What are the key properties of [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone?
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 354.50 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 124915408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).