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Epinastine

C16H15N3 — CID 3241

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
SMILESNC1=NCC2c3ccccc3Cc3ccccc3N12
InChIInChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
InChIKeyWHWZLSFABNNENI-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.47
Rot. Bonds

About Epinastine

Epinastine (PubChem CID 3241) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine.

Molecular Properties

Compound NameEpinastine
PubChem CID3241
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
SMILESNC1=NCC2c3ccccc3Cc3ccccc3N12
InChIInChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
InChIKeyWHWZLSFABNNENI-UHFFFAOYSA-N
XLogP2.47
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrochloride
CID 15629773
16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine
CID 20552898
2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;1-methyl-4-thioxanthen-9-ylidenepiperidine
CID 174806032
dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid
CID 68916236
3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-13-one
CID 71306710
13-oxa-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrochloride
CID 21153930
5-(2-bromophenyl)-1-(2-chlorophenyl)-4,5-dihydroimidazol-2-amine
CID 79505348
2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane
CID 157133884
5-(1,3-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-4,5-dihydroimidazol-2-amine
CID 83094007
2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-amine
CID 21420493
16-chloro-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine;hydrobromide
CID 20552843
1-(2-bromophenyl)-5-(4-bromophenyl)-4,5-dihydroimidazol-2-amine
CID 79515071

Frequently Asked Questions

What is the IUPAC name of Epinastine?
The IUPAC name of Epinastine (CID 3241) is 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine.
What is the SMILES notation for Epinastine?
The canonical SMILES for Epinastine is NC1=NCC2c3ccccc3Cc3ccccc3N12.
What is the InChIKey of Epinastine?
The InChIKey is WHWZLSFABNNENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18).
What are the key properties of Epinastine?
Epinastine has a molecular weight of 249.32 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Epinastine is sourced from PubChem (CID 3241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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