N,N-dimethyl-3-(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)propan-1-amine;hydrochloride

C26H28ClN3O — CID 24837515

IUPACN,N-dimethyl-3-(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)propan-1-amine;hydrochloride
SMILESCN(C)CCCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl
InChIInChI=1S/C26H27N3O.ClH/c1-28(2)17-10-18-29-22-15-8-6-13-20(22)24-25(19-11-4-3-5-12-19)27-30-26(24)21-14-7-9-16-23(21)29;/h3-9,11-16,24,26H,10,17-18H2,1-2H3;1H
InChIKeyHCMVFDDSRWFBIV-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.77
Rot. Bonds5

About N,N-dimethyl-3-(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)propan-1-amine;hydrochloride

N,N-dimethyl-3-(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)propan-1-amine;hydrochloride (PubChem CID 24837515) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is N,N-dimethyl-3-(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)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-3-(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)propan-1-amine;hydrochloride
PubChem CID24837515
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC NameN,N-dimethyl-3-(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)propan-1-amine;hydrochloride
SMILESCN(C)CCCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl
InChIInChI=1S/C26H27N3O.ClH/c1-28(2)17-10-18-29-22-15-8-6-13-20(22)24-25(19-11-4-3-5-12-19)27-30-26(24)21-14-7-9-16-23(21)29;/h3-9,11-16,24,26H,10,17-18H2,1-2H3;1H
InChIKeyHCMVFDDSRWFBIV-UHFFFAOYSA-N
XLogP5.77
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-3-(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)propan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(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)propan-1-amine;hydrochloride?
The IUPAC name of N,N-dimethyl-3-(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)propan-1-amine;hydrochloride (CID 24837515) is N,N-dimethyl-3-(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)propan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-3-(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)propan-1-amine;hydrochloride?
The canonical SMILES for N,N-dimethyl-3-(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)propan-1-amine;hydrochloride is CN(C)CCCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl.
What is the InChIKey of N,N-dimethyl-3-(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)propan-1-amine;hydrochloride?
The InChIKey is HCMVFDDSRWFBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O.ClH/c1-28(2)17-10-18-29-22-15-8-6-13-20(22)24-25(19-11-4-3-5-12-19)27-30-26(24)21-14-7-9-16-23(21)29;/h3-9,11-16,24,26H,10,17-18H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-3-(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)propan-1-amine;hydrochloride?
N,N-dimethyl-3-(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)propan-1-amine;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(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)propan-1-amine;hydrochloride is sourced from PubChem (CID 24837515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).