(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C24H27NO3 — CID 98137387

IUPAC(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCOc1ccccc1CN1[C@@H]2CC[C@@H]1CC(O)(c1ccccc1OC)C2
InChIInChI=1S/C24H27NO3/c1-3-14-28-22-10-6-4-8-18(22)17-25-19-12-13-20(25)16-24(26,15-19)21-9-5-7-11-23(21)27-2/h1,4-11,19-20,26H,12-17H2,2H3/t19-,20-/m1/s1
InChIKeySHXYWAPSDQKEMD-WOJBJXKFSA-N
MW377.48 g/mol
LogP3.72
Rot. Bonds6

About (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137387) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137387
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC#CCOc1ccccc1CN1[C@@H]2CC[C@@H]1CC(O)(c1ccccc1OC)C2
InChIInChI=1S/C24H27NO3/c1-3-14-28-22-10-6-4-8-18(22)17-25-19-12-13-20(25)16-24(26,15-19)21-9-5-7-11-23(21)27-2/h1,4-11,19-20,26H,12-17H2,2H3/t19-,20-/m1/s1
InChIKeySHXYWAPSDQKEMD-WOJBJXKFSA-N
XLogP3.72
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98137387) is (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is C#CCOc1ccccc1CN1[C@@H]2CC[C@@H]1CC(O)(c1ccccc1OC)C2.
What is the InChIKey of (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is SHXYWAPSDQKEMD-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-14-28-22-10-6-4-8-18(22)17-25-19-12-13-20(25)16-24(26,15-19)21-9-5-7-11-23(21)27-2/h1,4-11,19-20,26H,12-17H2,2H3/t19-,20-/m1/s1.
What are the key properties of (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 377.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).