(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C19H26N2O2 — CID 90652685

IUPAC(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESC=CCc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)ccc1OC
InChIInChI=1S/C19H26N2O2/c1-4-5-15-10-16(7-9-18(15)23-3)19(22)21-12-14-6-8-17(13-21)20(2)11-14/h4,7,9-10,14,17H,1,5-6,8,11-13H2,2-3H3/t14-,17-/m0/s1
InChIKeyIAVLXJWBXDKIIG-YOEHRIQHSA-N
MW314.43 g/mol
LogP2.59
Rot. Bonds4

About (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 90652685) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID90652685
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESC=CCc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)ccc1OC
InChIInChI=1S/C19H26N2O2/c1-4-5-15-10-16(7-9-18(15)23-3)19(22)21-12-14-6-8-17(13-21)20(2)11-14/h4,7,9-10,14,17H,1,5-6,8,11-13H2,2-3H3/t14-,17-/m0/s1
InChIKeyIAVLXJWBXDKIIG-YOEHRIQHSA-N
XLogP2.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133121314
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 70709635
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 154811332
(2S,4R)-4-hydroxy-1-(4-methoxy-3-prop-2-enylbenzoyl)pyrrolidine-2-carboxylic acid
CID 122558346
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
CID 59727907
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142112
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142111
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
[1-(3,4-dimethoxyphenyl)cyclopentyl]-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70769774
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxybenzoic acid
CID 62018786

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 90652685) is (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is C=CCc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)ccc1OC.
What is the InChIKey of (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is IAVLXJWBXDKIIG-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-5-15-10-16(7-9-18(15)23-3)19(22)21-12-14-6-8-17(13-21)20(2)11-14/h4,7,9-10,14,17H,1,5-6,8,11-13H2,2-3H3/t14-,17-/m0/s1.
What are the key properties of (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 314.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 90652685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).