[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone

C24H36N4O — CID 45228254

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone
SMILESCc1cccc(CN2CCC(N3CCC(C(=O)N4C[C@H]5CC[C@H]4C5)CC3)CC2)n1
InChIInChI=1S/C24H36N4O/c1-18-3-2-4-21(25-18)17-26-11-9-22(10-12-26)27-13-7-20(8-14-27)24(29)28-16-19-5-6-23(28)15-19/h2-4,19-20,22-23H,5-17H2,1H3/t19-,23-/m0/s1
InChIKeyKBOZZBQBBIESEH-CVDCTZTESA-N
MW396.58 g/mol
LogP3.08
Rot. Bonds4

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone (PubChem CID 45228254) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone
PubChem CID45228254
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone
SMILESCc1cccc(CN2CCC(N3CCC(C(=O)N4C[C@H]5CC[C@H]4C5)CC3)CC2)n1
InChIInChI=1S/C24H36N4O/c1-18-3-2-4-21(25-18)17-26-11-9-22(10-12-26)27-13-7-20(8-14-27)24(29)28-16-19-5-6-23(28)15-19/h2-4,19-20,22-23H,5-17H2,1H3/t19-,23-/m0/s1
InChIKeyKBOZZBQBBIESEH-CVDCTZTESA-N
XLogP3.08
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone (CID 45228254) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone is Cc1cccc(CN2CCC(N3CCC(C(=O)N4C[C@H]5CC[C@H]4C5)CC3)CC2)n1.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is KBOZZBQBBIESEH-CVDCTZTESA-N. The full InChI is InChI=1S/C24H36N4O/c1-18-3-2-4-21(25-18)17-26-11-9-22(10-12-26)27-13-7-20(8-14-27)24(29)28-16-19-5-6-23(28)15-19/h2-4,19-20,22-23H,5-17H2,1H3/t19-,23-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[1-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 396.58 g/mol, XLogP of 3.08, 4 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-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 45228254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).