(5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C18H22ClN3O — CID 129142823

IUPAC(5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCCC1C[C@@H]2CN(C(=O)c3n[nH]c4ccc(Cl)cc34)[C@H](C1)[C@@H]2C
InChIInChI=1S/C18H22ClN3O/c1-3-11-6-12-9-22(16(7-11)10(12)2)18(23)17-14-8-13(19)4-5-15(14)20-21-17/h4-5,8,10-12,16H,3,6-7,9H2,1-2H3,(H,20,21)/t10-,11?,12-,16-/m1/s1
InChIKeyKLPLDUXBHIWTOQ-UZXQODHTSA-N
MW331.85 g/mol
LogP4.11
Rot. Bonds2

About (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

(5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 129142823) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID129142823
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCCC1C[C@@H]2CN(C(=O)c3n[nH]c4ccc(Cl)cc34)[C@H](C1)[C@@H]2C
InChIInChI=1S/C18H22ClN3O/c1-3-11-6-12-9-22(16(7-11)10(12)2)18(23)17-14-8-13(19)4-5-15(14)20-21-17/h4-5,8,10-12,16H,3,6-7,9H2,1-2H3,(H,20,21)/t10-,11?,12-,16-/m1/s1
InChIKeyKLPLDUXBHIWTOQ-UZXQODHTSA-N
XLogP4.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 129142823) is (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CCC1C[C@@H]2CN(C(=O)c3n[nH]c4ccc(Cl)cc34)[C@H](C1)[C@@H]2C.
What is the InChIKey of (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is KLPLDUXBHIWTOQ-UZXQODHTSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-3-11-6-12-9-22(16(7-11)10(12)2)18(23)17-14-8-13(19)4-5-15(14)20-21-17/h4-5,8,10-12,16H,3,6-7,9H2,1-2H3,(H,20,21)/t10-,11?,12-,16-/m1/s1.
What are the key properties of (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 331.85 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indazol-3-yl)-[(1S,5R,8R)-3-ethyl-8-methyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 129142823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).