benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H25N3O3 — CID 171956361

IUPACbenzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1ncc2ccc(C3(O)CC4CCC(C3)N4C(=O)OCc3ccccc3)cc21
InChIInChI=1S/C23H25N3O3/c1-25-21-11-18(8-7-17(21)14-24-25)23(28)12-19-9-10-20(13-23)26(19)22(27)29-15-16-5-3-2-4-6-16/h2-8,11,14,19-20,28H,9-10,12-13,15H2,1H3
InChIKeyHFJDZHQDGNUVHP-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.72
Rot. Bonds3

About benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171956361) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171956361
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namebenzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1ncc2ccc(C3(O)CC4CCC(C3)N4C(=O)OCc3ccccc3)cc21
InChIInChI=1S/C23H25N3O3/c1-25-21-11-18(8-7-17(21)14-24-25)23(28)12-19-9-10-20(13-23)26(19)22(27)29-15-16-5-3-2-4-6-16/h2-8,11,14,19-20,28H,9-10,12-13,15H2,1H3
InChIKeyHFJDZHQDGNUVHP-UHFFFAOYSA-N
XLogP3.72
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953745
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171956361) is benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cn1ncc2ccc(C3(O)CC4CCC(C3)N4C(=O)OCc3ccccc3)cc21.
What is the InChIKey of benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HFJDZHQDGNUVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-21-11-18(8-7-17(21)14-24-25)23(28)12-19-9-10-20(13-23)26(19)22(27)29-15-16-5-3-2-4-6-16/h2-8,11,14,19-20,28H,9-10,12-13,15H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171956361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).