(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H30N2O3 — CID 1427840

IUPAC(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C)c(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C)c1
InChIInChI=1S/C23H30N2O3/c1-15-7-16(2)23(17(3)8-15)28-14-20(26)13-24-10-18-9-19(12-24)21-5-4-6-22(27)25(21)11-18/h4-8,18-20,26H,9-14H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyKWKRIGZKAKCZPZ-XUVXKRRUSA-N
MW382.50 g/mol
LogP2.63
Rot. Bonds5

About (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 1427840) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID1427840
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(C)c(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C)c1
InChIInChI=1S/C23H30N2O3/c1-15-7-16(2)23(17(3)8-15)28-14-20(26)13-24-10-18-9-19(12-24)21-5-4-6-22(27)25(21)11-18/h4-8,18-20,26H,9-14H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyKWKRIGZKAKCZPZ-XUVXKRRUSA-N
XLogP2.63
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993824
(1R,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640896
(1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154809083
11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 165366838
(1S,9R)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163355762
(1R,9S)-11-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95369759
(1R,9S)-11-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907306
(1R,9S)-11-[(2R)-2-hydroxy-3-(4-methyl-2-prop-2-enylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6353642
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154808646
(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98135566
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 1427840) is (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(C)c(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C)c1.
What is the InChIKey of (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KWKRIGZKAKCZPZ-XUVXKRRUSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15-7-16(2)23(17(3)8-15)28-14-20(26)13-24-10-18-9-19(12-24)21-5-4-6-22(27)25(21)11-18/h4-8,18-20,26H,9-14H2,1-3H3/t18-,19+,20+/m0/s1.
What are the key properties of (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 382.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 1427840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).