(1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol

C20H22ClN5O2 — CID 164848050

IUPAC(1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
SMILESC[C@]1(O)[C@@H]2CO[C@H]1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C20H22ClN5O2/c1-20(27)13-8-24(10-19(20)28-11-13)18-5-17-12(4-16(18)21)6-23-26(17)15-7-22-25(9-15)14-2-3-14/h4-7,9,13-14,19,27H,2-3,8,10-11H2,1H3/t13-,19-,20-/m0/s1
InChIKeyHODLCPZEXBWYPK-MRFFXTKBSA-N
MW399.88 g/mol
LogP2.80
Rot. Bonds3

About (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol

(1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 164848050) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name(1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID164848050
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name(1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol
SMILESC[C@]1(O)[C@@H]2CO[C@H]1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C20H22ClN5O2/c1-20(27)13-8-24(10-19(20)28-11-13)18-5-17-12(4-16(18)21)6-23-26(17)15-7-22-25(9-15)14-2-3-14/h4-7,9,13-14,19,27H,2-3,8,10-11H2,1H3/t13-,19-,20-/m0/s1
InChIKeyHODLCPZEXBWYPK-MRFFXTKBSA-N
XLogP2.80
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol 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 (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol (CID 164848050) is (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol is C[C@]1(O)[C@@H]2CO[C@H]1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2.
What is the InChIKey of (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is HODLCPZEXBWYPK-MRFFXTKBSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-20(27)13-8-24(10-19(20)28-11-13)18-5-17-12(4-16(18)21)6-23-26(17)15-7-22-25(9-15)14-2-3-14/h4-7,9,13-14,19,27H,2-3,8,10-11H2,1H3/t13-,19-,20-/m0/s1.
What are the key properties of (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol?
(1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 399.88 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-methyl-6-oxa-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 164848050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).