(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol

C26H28N2O3 — CID 11292954

IUPAC(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CN1[C@@H]2CC[C@H]1CC(O)(c1ccccc1)C2)O3
InChIInChI=1S/C26H28N2O3/c1-17-7-10-22-23(27-17)11-12-24-25(22)31-21(16-30-24)15-28-19-8-9-20(28)14-26(29,13-19)18-5-3-2-4-6-18/h2-7,10-12,19-21,29H,8-9,13-16H2,1H3/t19-,20+,21-,26?/m0/s1
InChIKeyOOEVKOVUXQHBKF-NNVGYOCASA-N
MW416.52 g/mol
LogP4.20
Rot. Bonds3

About (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 11292954) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID11292954
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CN1[C@@H]2CC[C@H]1CC(O)(c1ccccc1)C2)O3
InChIInChI=1S/C26H28N2O3/c1-17-7-10-22-23(27-17)11-12-24-25(22)31-21(16-30-24)15-28-19-8-9-20(28)14-26(29,13-19)18-5-3-2-4-6-18/h2-7,10-12,19-21,29H,8-9,13-16H2,1H3/t19-,20+,21-,26?/m0/s1
InChIKeyOOEVKOVUXQHBKF-NNVGYOCASA-N
XLogP4.20
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol (CID 11292954) is (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol is Cc1ccc2c3c(ccc2n1)OC[C@H](CN1[C@@H]2CC[C@H]1CC(O)(c1ccccc1)C2)O3.
What is the InChIKey of (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is OOEVKOVUXQHBKF-NNVGYOCASA-N. The full InChI is InChI=1S/C26H28N2O3/c1-17-7-10-22-23(27-17)11-12-24-25(22)31-21(16-30-24)15-28-19-8-9-20(28)14-26(29,13-19)18-5-3-2-4-6-18/h2-7,10-12,19-21,29H,8-9,13-16H2,1H3/t19-,20+,21-,26?/m0/s1.
What are the key properties of (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 416.52 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 11292954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).