[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone

C25H33NO4 — CID 138473930

IUPAC[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC3(C4(C)C=CC=CC4)CC2C3)ccc1OCC(C)(C)O
InChIInChI=1S/C25H33NO4/c1-23(2,28)17-30-20-9-8-18(14-21(20)29-4)22(27)26-13-12-25(15-19(26)16-25)24(3)10-6-5-7-11-24/h5-10,14,19,28H,11-13,15-17H2,1-4H3
InChIKeyMXWJEPVFUNJXNB-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.36
Rot. Bonds6

About [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone

[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone (PubChem CID 138473930) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone
PubChem CID138473930
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone
SMILESCOc1cc(C(=O)N2CCC3(C4(C)C=CC=CC4)CC2C3)ccc1OCC(C)(C)O
InChIInChI=1S/C25H33NO4/c1-23(2,28)17-30-20-9-8-18(14-21(20)29-4)22(27)26-13-12-25(15-19(26)16-25)24(3)10-6-5-7-11-24/h5-10,14,19,28H,11-13,15-17H2,1-4H3
InChIKeyMXWJEPVFUNJXNB-UHFFFAOYSA-N
XLogP4.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone with MolForge

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Related Compounds

(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
CID 117053424
1-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 63364683
[3-methoxy-4-(3,3,3-trifluoropropoxymethyl)phenyl]-(5-phenyl-2-azabicyclo[3.1.1]heptan-2-yl)methanone
CID 138473824
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
CID 74552344
[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-[(1R,6S)-6-phenyl-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 153321281
1-[4-(1-aminoethyl)-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60879775
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890
3-methoxy-4-(1-methylcyclohexyl)oxybenzoic acid
CID 117045757

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The IUPAC name of [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone (CID 138473930) is [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The canonical SMILES for [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone is COc1cc(C(=O)N2CCC3(C4(C)C=CC=CC4)CC2C3)ccc1OCC(C)(C)O.
What is the InChIKey of [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
The InChIKey is MXWJEPVFUNJXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-23(2,28)17-30-20-9-8-18(14-21(20)29-4)22(27)26-13-12-25(15-19(26)16-25)24(3)10-6-5-7-11-24/h5-10,14,19,28H,11-13,15-17H2,1-4H3.
What are the key properties of [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone?
[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone has a molecular weight of 411.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-[5-(1-methylcyclohexa-2,4-dien-1-yl)-2-azabicyclo[3.1.1]heptan-2-yl]methanone is sourced from PubChem (CID 138473930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).