(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C24H25ClN8 — CID 175930887

IUPAC(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCNC1C[C@H]2CC[C@@H](C1)N2c1nc2[nH]cc(-c3ccc4nn(C)cc4c3Cl)c2c2nccn12
InChIInChI=1S/C24H25ClN8/c1-26-13-9-14-3-4-15(10-13)33(14)24-29-22-20(23-27-7-8-32(23)24)17(11-28-22)16-5-6-19-18(21(16)25)12-31(2)30-19/h5-8,11-15,26,28H,3-4,9-10H2,1-2H3/t13?,14-,15+
InChIKeyIIIFOYZKRWGSSS-GOOCMWNKSA-N
MW460.97 g/mol
LogP4.14
Rot. Bonds3

About (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 175930887) has the molecular formula C24H25ClN8 and a molecular weight of 460.97 g/mol. Its IUPAC name is (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID175930887
Molecular FormulaC24H25ClN8
Molecular Weight460.97 g/mol
Exact Mass460.19
IUPAC Name(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCNC1C[C@H]2CC[C@@H](C1)N2c1nc2[nH]cc(-c3ccc4nn(C)cc4c3Cl)c2c2nccn12
InChIInChI=1S/C24H25ClN8/c1-26-13-9-14-3-4-15(10-13)33(14)24-29-22-20(23-27-7-8-32(23)24)17(11-28-22)16-5-6-19-18(21(16)25)12-31(2)30-19/h5-8,11-15,26,28H,3-4,9-10H2,1-2H3/t13?,14-,15+
InChIKeyIIIFOYZKRWGSSS-GOOCMWNKSA-N
XLogP4.14
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Related Compounds

7-[2-chloro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836540
(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71459516
n-(4-Chlorophenyl)-2-(1h-indazol-5-yl)imidazo[1,2-a]pyrimidin-3-amine
CID 25167278
3-chloro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766320
6-[[5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
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US9777003, Example 172
CID 136963109
N-[(1S)-1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-amine
CID 149105410
N-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-amine
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N-[1-(1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-amine
CID 155223175
N-[(1S)-1-(1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-amine
CID 155223218
Shp2-IN-27
CID 156245410
US10155769, Example 60
CID 134450155

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 175930887) is (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is CNC1C[C@H]2CC[C@@H](C1)N2c1nc2[nH]cc(-c3ccc4nn(C)cc4c3Cl)c2c2nccn12.
What is the InChIKey of (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is IIIFOYZKRWGSSS-GOOCMWNKSA-N. The full InChI is InChI=1S/C24H25ClN8/c1-26-13-9-14-3-4-15(10-13)33(14)24-29-22-20(23-27-7-8-32(23)24)17(11-28-22)16-5-6-19-18(21(16)25)12-31(2)30-19/h5-8,11-15,26,28H,3-4,9-10H2,1-2H3/t13?,14-,15+.
What are the key properties of (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 460.97 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 175930887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).