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

C26H27N3O — CID 13180189

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
SMILESCN(C)CCCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21
InChIInChI=1S/C26H27N3O/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
InChIKeyLLYDLXWFEYCRIB-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.35
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

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 (PubChem CID 13180189) has the molecular formula C26H27N3O and a molecular weight of 397.52 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.

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
PubChem CID13180189
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
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
SMILESCN(C)CCCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21
InChIInChI=1S/C26H27N3O/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
InChIKeyLLYDLXWFEYCRIB-UHFFFAOYSA-N
XLogP5.35
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.35
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 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?
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 (CID 13180189) 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.
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?
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 is CN(C)CCCN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.
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?
The InChIKey is LLYDLXWFEYCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/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.
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?
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 has a molecular weight of 397.52 g/mol, XLogP of 5.35, 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 is sourced from PubChem (CID 13180189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).