3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide

C34H38N6O2 — CID 162186591

IUPAC3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
SMILESCc1nc(-c2ccc(N3C[C@@H]4C[C@H](C[C@@H]5CCCC[C@H]5Nc5cc(-c6cccc(C(N)=O)c6)ccn5)[C@H]3C4)cc2)no1
InChIInChI=1S/C34H38N6O2/c1-21-37-34(39-42-21)23-9-11-29(12-10-23)40-20-22-15-28(31(40)16-22)18-26-5-2-3-8-30(26)38-32-19-25(13-14-36-32)24-6-4-7-27(17-24)33(35)41/h4,6-7,9-14,17,19,22,26,28,30-31H,2-3,5,8,15-16,18,20H2,1H3,(H2,35,41)(H,36,38)/t22-,26+,28-,30-,31-/m1/s1
InChIKeyZPSRLFOCCNTESA-HIHYHTMBSA-N
MW562.72 g/mol
LogP6.48
Rot. Bonds8

About 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide

3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (PubChem CID 162186591) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
PubChem CID162186591
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
SMILESCc1nc(-c2ccc(N3C[C@@H]4C[C@H](C[C@@H]5CCCC[C@H]5Nc5cc(-c6cccc(C(N)=O)c6)ccn5)[C@H]3C4)cc2)no1
InChIInChI=1S/C34H38N6O2/c1-21-37-34(39-42-21)23-9-11-29(12-10-23)40-20-22-15-28(31(40)16-22)18-26-5-2-3-8-30(26)38-32-19-25(13-14-36-32)24-6-4-7-27(17-24)33(35)41/h4,6-7,9-14,17,19,22,26,28,30-31H,2-3,5,8,15-16,18,20H2,1H3,(H2,35,41)(H,36,38)/t22-,26+,28-,30-,31-/m1/s1
InChIKeyZPSRLFOCCNTESA-HIHYHTMBSA-N
XLogP6.48
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide with MolForge

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Related Compounds

3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 160513409
N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 158885496
3-[2-[[2-[[3-methyl-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 123296769
3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-(5-cyanopyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 158430194
4-[(1R,4R,6R)-6-[[(1S,2R)-2-[[4-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]cyclohexyl]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]benzonitrile
CID 149147248
3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 147789775
N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
CID 159950672
2-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol
CID 148602287
3-[2-[[2-[[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123181344
3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 71233454
1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
CID 78043467
N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 160661961

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?
The IUPAC name of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (CID 162186591) is 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is Cc1nc(-c2ccc(N3C[C@@H]4C[C@H](C[C@@H]5CCCC[C@H]5Nc5cc(-c6cccc(C(N)=O)c6)ccn5)[C@H]3C4)cc2)no1.
What is the InChIKey of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?
The InChIKey is ZPSRLFOCCNTESA-HIHYHTMBSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-21-37-34(39-42-21)23-9-11-29(12-10-23)40-20-22-15-28(31(40)16-22)18-26-5-2-3-8-30(26)38-32-19-25(13-14-36-32)24-6-4-7-27(17-24)33(35)41/h4,6-7,9-14,17,19,22,26,28,30-31H,2-3,5,8,15-16,18,20H2,1H3,(H2,35,41)(H,36,38)/t22-,26+,28-,30-,31-/m1/s1.
What are the key properties of 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?
3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide has a molecular weight of 562.72 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 162186591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).