1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine

C23H37N3O — CID 70775354

IUPAC1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3)cc1CN(C)C
InChIInChI=1S/C23H37N3O/c1-18(2)10-11-26-15-20-6-8-22(26)17-25(14-20)13-19-7-9-23(27-5)21(12-19)16-24(3)4/h7,9-10,12,20,22H,6,8,11,13-17H2,1-5H3/t20-,22+/m0/s1
InChIKeyGZSJWGJQSMRBOH-RBBKRZOGSA-N
MW371.57 g/mol
LogP3.62
Rot. Bonds7

About 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine

1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine (PubChem CID 70775354) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
PubChem CID70775354
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC Name1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3)cc1CN(C)C
InChIInChI=1S/C23H37N3O/c1-18(2)10-11-26-15-20-6-8-22(26)17-25(14-20)13-19-7-9-23(27-5)21(12-19)16-24(3)4/h7,9-10,12,20,22H,6,8,11,13-17H2,1-5H3/t20-,22+/m0/s1
InChIKeyGZSJWGJQSMRBOH-RBBKRZOGSA-N
XLogP3.62
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 70731413
(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72845829
(1S,5R)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70759176
2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 133113884
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
CID 70752373
3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyridin-2-amine
CID 70735010
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472
5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one
CID 72941110
(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70744314
[3-[(dimethylamino)methyl]-4-methoxyphenyl]methanamine;hydrochloride
CID 156589399
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
CID 106785777
2-[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797239

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine (CID 70775354) is 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3)cc1CN(C)C.
What is the InChIKey of 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is GZSJWGJQSMRBOH-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H37N3O/c1-18(2)10-11-26-15-20-6-8-22(26)17-25(14-20)13-19-7-9-23(27-5)21(12-19)16-24(3)4/h7,9-10,12,20,22H,6,8,11,13-17H2,1-5H3/t20-,22+/m0/s1.
What are the key properties of 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine?
1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 371.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70775354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).