(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol

C19H28N2O3 — CID 44589150

IUPAC(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol
SMILESC=CCN1C[C@H]2[C@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H28N2O3/c1-4-9-20-13-17-18(22)8-6-15(20)12-21(17)11-14-5-7-16(23-2)10-19(14)24-3/h4-5,7,10,15,17-18,22H,1,6,8-9,11-13H2,2-3H3/t15-,17+,18-/m1/s1
InChIKeyPPOMIEBKBJAFCD-BPQIPLTHSA-N
MW332.44 g/mol
LogP1.90
Rot. Bonds6

About (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol

(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol (PubChem CID 44589150) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol.

Molecular Properties

Compound Name(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol
PubChem CID44589150
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol
SMILESC=CCN1C[C@H]2[C@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H28N2O3/c1-4-9-20-13-17-18(22)8-6-15(20)12-21(17)11-14-5-7-16(23-2)10-19(14)24-3/h4-5,7,10,15,17-18,22H,1,6,8-9,11-13H2,2-3H3/t15-,17+,18-/m1/s1
InChIKeyPPOMIEBKBJAFCD-BPQIPLTHSA-N
XLogP1.90
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-6-[(2,4-dimethoxyphenyl)methyl]-8-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonane
CID 44589193
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
(2R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
CID 50970711
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943
2-[(2,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62365081
1-[(3R)-1-cyclopropylpyrrolidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 93302744
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine
CID 126505639
(5R)-4-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
CID 96576993
7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 158626389
(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-oxazepine
CID 142727970
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazine
CID 143368421

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol?
The IUPAC name of (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol (CID 44589150) is (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol.
What is the SMILES notation for (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol?
The canonical SMILES for (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol is C=CCN1C[C@H]2[C@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1OC.
What is the InChIKey of (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol?
The InChIKey is PPOMIEBKBJAFCD-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-9-20-13-17-18(22)8-6-15(20)12-21(17)11-14-5-7-16(23-2)10-19(14)24-3/h4-5,7,10,15,17-18,22H,1,6,8-9,11-13H2,2-3H3/t15-,17+,18-/m1/s1.
What are the key properties of (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol?
(1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol has a molecular weight of 332.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-8-[(2,4-dimethoxyphenyl)methyl]-6-prop-2-enyl-6,8-diazabicyclo[3.2.2]nonan-2-ol is sourced from PubChem (CID 44589150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).