[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone

C25H30N4O — CID 45188392

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C25H30N4O/c30-25(29-16-17-9-10-20(29)15-17)19-11-13-28(14-12-19)24-21-7-4-8-22(21)26-23(27-24)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2/t17-,20-/m0/s1
InChIKeyMYVSFAPYVMPIMO-PXNSSMCTSA-N
MW402.54 g/mol
LogP3.86
Rot. Bonds3

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 45188392) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID45188392
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C25H30N4O/c30-25(29-16-17-9-10-20(29)15-17)19-11-13-28(14-12-19)24-21-7-4-8-22(21)26-23(27-24)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2/t17-,20-/m0/s1
InChIKeyMYVSFAPYVMPIMO-PXNSSMCTSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone (CID 45188392) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is MYVSFAPYVMPIMO-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H30N4O/c30-25(29-16-17-9-10-20(29)15-17)19-11-13-28(14-12-19)24-21-7-4-8-22(21)26-23(27-24)18-5-2-1-3-6-18/h1-3,5-6,17,19-20H,4,7-16H2/t17-,20-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 402.54 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 45188392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).