(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C19H24N4O2 — CID 129416336

IUPAC(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2nccn2)C3)cc1
InChIInChI=1S/C19H24N4O2/c1-13(2)25-18-7-3-14(4-8-18)19(24)22-15-5-6-16(22)12-17(11-15)23-20-9-10-21-23/h3-4,7-10,13,15-17H,5-6,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyBOUQUKNYKBNMGR-HOTGVXAUSA-N
MW340.43 g/mol
LogP3.07
Rot. Bonds4

About (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 129416336) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID129416336
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2nccn2)C3)cc1
InChIInChI=1S/C19H24N4O2/c1-13(2)25-18-7-3-14(4-8-18)19(24)22-15-5-6-16(22)12-17(11-15)23-20-9-10-21-23/h3-4,7-10,13,15-17H,5-6,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyBOUQUKNYKBNMGR-HOTGVXAUSA-N
XLogP3.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 129416336) is (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)Oc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2nccn2)C3)cc1.
What is the InChIKey of (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is BOUQUKNYKBNMGR-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13(2)25-18-7-3-14(4-8-18)19(24)22-15-5-6-16(22)12-17(11-15)23-20-9-10-21-23/h3-4,7-10,13,15-17H,5-6,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxyphenyl)-[(1S,5S)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 129416336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).