N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride

C25H26ClN3O — CID 24837513

IUPACN,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride
SMILESCN(C)CCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl
InChIInChI=1S/C25H25N3O.ClH/c1-27(2)16-17-28-21-14-8-6-12-19(21)23-24(18-10-4-3-5-11-18)26-29-25(23)20-13-7-9-15-22(20)28;/h3-15,23,25H,16-17H2,1-2H3;1H
InChIKeyWSTXIAGOOGGFBG-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.38
Rot. Bonds4

About N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride

N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride (PubChem CID 24837513) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride
PubChem CID24837513
Molecular FormulaC25H26ClN3O
Molecular Weight419.96 g/mol
Exact Mass419.18
IUPAC NameN,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride
SMILESCN(C)CCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl
InChIInChI=1S/C25H25N3O.ClH/c1-27(2)16-17-28-21-14-8-6-12-19(21)23-24(18-10-4-3-5-11-18)26-29-25(23)20-13-7-9-15-22(20)28;/h3-15,23,25H,16-17H2,1-2H3;1H
InChIKeyWSTXIAGOOGGFBG-UHFFFAOYSA-N
XLogP5.38
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride (CID 24837513) is N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride is CN(C)CCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl.
What is the InChIKey of N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride?
The InChIKey is WSTXIAGOOGGFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O.ClH/c1-27(2)16-17-28-21-14-8-6-12-19(21)23-24(18-10-4-3-5-11-18)26-29-25(23)20-13-7-9-15-22(20)28;/h3-15,23,25H,16-17H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride?
N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(5-phenyl-3-oxa-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-13-yl)ethanamine;hydrochloride is sourced from PubChem (CID 24837513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).