(2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C26H34N2O4 — CID 142968864

IUPAC(2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(C(=O)N2C3CCC2CC(CC2=C/C=C\C(C)N(OC)/C=C\2)C3)c(OC)c1
InChIInChI=1S/C26H34N2O4/c1-18-6-5-7-19(12-13-27(18)32-4)14-20-15-21-8-9-22(16-20)28(21)26(29)24-11-10-23(30-2)17-25(24)31-3/h5-7,10-13,17-18,20-22H,8-9,14-16H2,1-4H3/b6-5-,13-12-,19-7+
InChIKeyBELBTWIJPAZPQJ-JFCRQIBQSA-N
MW438.57 g/mol
LogP4.74
Rot. Bonds6

About (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 142968864) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID142968864
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(C(=O)N2C3CCC2CC(CC2=C/C=C\C(C)N(OC)/C=C\2)C3)c(OC)c1
InChIInChI=1S/C26H34N2O4/c1-18-6-5-7-19(12-13-27(18)32-4)14-20-15-21-8-9-22(16-20)28(21)26(29)24-11-10-23(30-2)17-25(24)31-3/h5-7,10-13,17-18,20-22H,8-9,14-16H2,1-4H3/b6-5-,13-12-,19-7+
InChIKeyBELBTWIJPAZPQJ-JFCRQIBQSA-N
XLogP4.74
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

(2,4-dimethoxyphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154884017
N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912256
N-[8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610369
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
3-(2,4-dimethoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793202

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 142968864) is (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ccc(C(=O)N2C3CCC2CC(CC2=C/C=C\C(C)N(OC)/C=C\2)C3)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is BELBTWIJPAZPQJ-JFCRQIBQSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-18-6-5-7-19(12-13-27(18)32-4)14-20-15-21-8-9-22(16-20)28(21)26(29)24-11-10-23(30-2)17-25(24)31-3/h5-7,10-13,17-18,20-22H,8-9,14-16H2,1-4H3/b6-5-,13-12-,19-7+.
What are the key properties of (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 438.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[3-[[(3Z,5Z,7Z)-1-methoxy-2-methyl-2H-azocin-6-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 142968864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).