[(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone

C29H31N5O — CID 125010651

IUPAC[(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4[nH]ncc4c2)C3)cc1NCc1ccncc1
InChIInChI=1S/C29H31N5O/c1-19-2-4-23(16-28(19)31-17-20-8-10-30-11-9-20)29(35)34-25-5-6-26(34)15-22(14-25)12-21-3-7-27-24(13-21)18-32-33-27/h2-4,7-11,13,16,18,22,25-26,31H,5-6,12,14-15,17H2,1H3,(H,32,33)/t25-,26-/m0/s1
InChIKeyVKUUNOHRVCOFQL-UIOOFZCWSA-N
MW465.60 g/mol
LogP5.50
Rot. Bonds6

About [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone

[(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone (PubChem CID 125010651) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
PubChem CID125010651
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name[(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4[nH]ncc4c2)C3)cc1NCc1ccncc1
InChIInChI=1S/C29H31N5O/c1-19-2-4-23(16-28(19)31-17-20-8-10-30-11-9-20)29(35)34-25-5-6-26(34)15-22(14-25)12-21-3-7-27-24(13-21)18-32-33-27/h2-4,7-11,13,16,18,22,25-26,31H,5-6,12,14-15,17H2,1H3,(H,32,33)/t25-,26-/m0/s1
InChIKeyVKUUNOHRVCOFQL-UIOOFZCWSA-N
XLogP5.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]-[(1S,5S)-3-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 125009571
[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 110150276
[3-(isoquinolin-7-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 110150591
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124949141
[(3S)-3-methyl-3-[2-methyl-6-(methylamino)pyrimidin-4-yl]piperidin-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124942852
N-[(4-tert-butylphenyl)methyl]-1H-indazole-5-carboxamide
CID 22933798
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659
N-[2-methyl-5-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]-2-pyridin-4-ylacetamide
CID 172671823
N-[4-[[3-(1H-indazol-5-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 59159232
N-methyl-3-[1-methyl-4-[4-methyl-3-(pyridin-4-ylmethylamino)benzoyl]piperazin-2-yl]benzamide
CID 110151359
N-tert-butyl-1H-indazole-5-carboxamide
CID 22933425
ethyl N-[3-[(1H-indazol-5-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 18447314

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The IUPAC name of [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone (CID 125010651) is [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The canonical SMILES for [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone is Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4[nH]ncc4c2)C3)cc1NCc1ccncc1.
What is the InChIKey of [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
The InChIKey is VKUUNOHRVCOFQL-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H31N5O/c1-19-2-4-23(16-28(19)31-17-20-8-10-30-11-9-20)29(35)34-25-5-6-26(34)15-22(14-25)12-21-3-7-27-24(13-21)18-32-33-27/h2-4,7-11,13,16,18,22,25-26,31H,5-6,12,14-15,17H2,1H3,(H,32,33)/t25-,26-/m0/s1.
What are the key properties of [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone?
[(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone has a molecular weight of 465.60 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-(1H-indazol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 125010651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).