6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane

C13H18N2O3 — CID 20867435

IUPAC6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane
SMILESCOc1cc(OC)c(C2N3CCCN23)cc1OC
InChIInChI=1S/C13H18N2O3/c1-16-10-8-12(18-3)11(17-2)7-9(10)13-14-5-4-6-15(13)14/h7-8,13H,4-6H2,1-3H3
InChIKeyPSKQQSHGVLHBDP-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.65
Rot. Bonds4

About 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane

6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane (PubChem CID 20867435) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane
PubChem CID20867435
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane
SMILESCOc1cc(OC)c(C2N3CCCN23)cc1OC
InChIInChI=1S/C13H18N2O3/c1-16-10-8-12(18-3)11(17-2)7-9(10)13-14-5-4-6-15(13)14/h7-8,13H,4-6H2,1-3H3
InChIKeyPSKQQSHGVLHBDP-UHFFFAOYSA-N
XLogP1.65
TPSA33.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1Z,3R,4S,5Z)-3,4-bis(2,4,5-trimethoxyphenyl)cycloocta-1,5-diene
CID 163190385
(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one
CID 125470187
(2R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
CID 165363851
3-(2,4,5-trimethoxyphenyl)cyclohexan-1-one
CID 83554775
2-(2,4,5-trimethoxyphenyl)azepane
CID 62543409
(3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686202
(1S,8S)-4,5-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 98141678
2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
CID 101064057
4-iodo-6,7-dimethoxy-1,4-dihydronaphthalen-1-amine
CID 173049357
(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine
CID 55263982
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533

Frequently Asked Questions

What is the IUPAC name of 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane?
The IUPAC name of 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane (CID 20867435) is 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane?
The canonical SMILES for 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane is COc1cc(OC)c(C2N3CCCN23)cc1OC.
What is the InChIKey of 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane?
The InChIKey is PSKQQSHGVLHBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-16-10-8-12(18-3)11(17-2)7-9(10)13-14-5-4-6-15(13)14/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane?
6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane has a molecular weight of 250.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4,5-trimethoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane is sourced from PubChem (CID 20867435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).