(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

C25H27N3O — CID 72886420

IUPAC(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc([C@@H]2CN(c3ccc4ccccc4n3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C25H27N3O/c1-29-20-9-6-17(7-10-20)21-16-28(24-19-12-14-27(15-13-19)25(21)24)23-11-8-18-4-2-3-5-22(18)26-23/h2-11,19,21,24-25H,12-16H2,1H3/t21-,24+,25+/m0/s1
InChIKeyDFKFQSYHQTZTEQ-FTBPSBKWSA-N
MW385.51 g/mol
LogP4.31
Rot. Bonds3

About (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 72886420) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID72886420
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCOc1ccc([C@@H]2CN(c3ccc4ccccc4n3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C25H27N3O/c1-29-20-9-6-17(7-10-20)21-16-28(24-19-12-14-27(15-13-19)25(21)24)23-11-8-18-4-2-3-5-22(18)26-23/h2-11,19,21,24-25H,12-16H2,1H3/t21-,24+,25+/m0/s1
InChIKeyDFKFQSYHQTZTEQ-FTBPSBKWSA-N
XLogP4.31
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine
CID 56900676
6-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N-dimethylpyrimidin-4-amine
CID 133127395
4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
CID 133120486
2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3,4-thiadiazole
CID 56881934
(2R,3S,6R)-5-(6-methoxypyrimidin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56912596
6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
CID 72935804
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985
(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72854068
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
(4-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72918490
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 72886420) is (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is COc1ccc([C@@H]2CN(c3ccc4ccccc4n3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is DFKFQSYHQTZTEQ-FTBPSBKWSA-N. The full InChI is InChI=1S/C25H27N3O/c1-29-20-9-6-17(7-10-20)21-16-28(24-19-12-14-27(15-13-19)25(21)24)23-11-8-18-4-2-3-5-22(18)26-23/h2-11,19,21,24-25H,12-16H2,1H3/t21-,24+,25+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 385.51 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 72886420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).