2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid

C18H24N2O3 — CID 133119550

IUPAC2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
SMILESCOc1cccc([C@@H]2CN(CC(=O)O)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C18H24N2O3/c1-23-14-4-2-3-13(9-14)15-10-20(11-16(21)22)17-12-5-7-19(8-6-12)18(15)17/h2-4,9,12,15,17-18H,5-8,10-11H2,1H3,(H,21,22)/t15-,17-,18-/m0/s1
InChIKeyDUEWYFYZZYDQEW-SZMVWBNQSA-N
MW316.40 g/mol
LogP1.64
Rot. Bonds4

About 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid

2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid (PubChem CID 133119550) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
PubChem CID133119550
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
SMILESCOc1cccc([C@@H]2CN(CC(=O)O)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C18H24N2O3/c1-23-14-4-2-3-13(9-14)15-10-20(11-16(21)22)17-12-5-7-19(8-6-12)18(15)17/h2-4,9,12,15,17-18H,5-8,10-11H2,1H3,(H,21,22)/t15-,17-,18-/m0/s1
InChIKeyDUEWYFYZZYDQEW-SZMVWBNQSA-N
XLogP1.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56912887
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470
(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56895087
(2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887413
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(tetrazol-1-yl)ethanone
CID 133115052
furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56885909
[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylfuran-3-yl)methanone
CID 56911121

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid (CID 133119550) is 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid is COc1cccc([C@@H]2CN(CC(=O)O)[C@H]3C4CCN(CC4)[C@@H]23)c1.
What is the InChIKey of 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid?
The InChIKey is DUEWYFYZZYDQEW-SZMVWBNQSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-23-14-4-2-3-13(9-14)15-10-20(11-16(21)22)17-12-5-7-19(8-6-12)18(15)17/h2-4,9,12,15,17-18H,5-8,10-11H2,1H3,(H,21,22)/t15-,17-,18-/m0/s1.
What are the key properties of 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid?
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid has a molecular weight of 316.40 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid is sourced from PubChem (CID 133119550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).