1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

C28H37N5O — CID 16747868

IUPAC1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)CCc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C28H37N5O/c1-28(2,3)15-14-19-16-23(33-21-6-4-7-22(33)13-12-21)11-10-20(19)17-29-27(34)31-25-8-5-9-26-24(25)18-30-32-26/h5,8-11,16,18,21-22H,4,6-7,12-15,17H2,1-3H3,(H,30,32)(H2,29,31,34)/t21-,22+
InChIKeyTYUITBSTCUMGCZ-SZPZYZBQSA-N
MW459.64 g/mol
LogP6.38
Rot. Bonds6

About 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16747868) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16747868
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)CCc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C28H37N5O/c1-28(2,3)15-14-19-16-23(33-21-6-4-7-22(33)13-12-21)11-10-20(19)17-29-27(34)31-25-8-5-9-26-24(25)18-30-32-26/h5,8-11,16,18,21-22H,4,6-7,12-15,17H2,1-3H3,(H,30,32)(H2,29,31,34)/t21-,22+
InChIKeyTYUITBSTCUMGCZ-SZPZYZBQSA-N
XLogP6.38
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea 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

Abt 102
CID 11256560
1-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 60202428
1-[(1S,3S)-3-(2-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549082
1-[(1S,3S)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549271
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1H-indazol-4-yl)urea
CID 66549275
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-phenylcyclopentyl]urea
CID 66551282
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
A-795614
CID 11451659
1-{[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16748249
1-{[4-(azepan-1-yl)-3-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749350
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16747868) is 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is CC(C)(C)CCc1cc(N2[C@@H]3CCC[C@H]2CC3)ccc1CNC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is TYUITBSTCUMGCZ-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H37N5O/c1-28(2,3)15-14-19-16-23(33-21-6-4-7-22(33)13-12-21)11-10-20(19)17-29-27(34)31-25-8-5-9-26-24(25)18-30-32-26/h5,8-11,16,18,21-22H,4,6-7,12-15,17H2,1-3H3,(H,30,32)(H2,29,31,34)/t21-,22+.
What are the key properties of 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 459.64 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3,3-dimethylbutyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16747868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).