N,N,2-trimethyl-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

C27H30ClN3O — CID 24837514

IUPACN,N,2-trimethyl-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
SMILESCC(CN(C)C)CN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl
InChIInChI=1S/C27H29N3O.ClH/c1-19(17-29(2)3)18-30-23-15-9-7-13-21(23)25-26(20-11-5-4-6-12-20)28-31-27(25)22-14-8-10-16-24(22)30;/h4-16,19,25,27H,17-18H2,1-3H3;1H
InChIKeyCZVMTFJISWVFEY-UHFFFAOYSA-N
MW448.01 g/mol
LogP6.02
Rot. Bonds5

About N,N,2-trimethyl-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,2-trimethyl-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 24837514) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is N,N,2-trimethyl-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,2-trimethyl-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 CID24837514
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC NameN,N,2-trimethyl-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
SMILESCC(CN(C)C)CN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl
InChIInChI=1S/C27H29N3O.ClH/c1-19(17-29(2)3)18-30-23-15-9-7-13-21(23)25-26(20-11-5-4-6-12-20)28-31-27(25)22-14-8-10-16-24(22)30;/h4-16,19,25,27H,17-18H2,1-3H3;1H
InChIKeyCZVMTFJISWVFEY-UHFFFAOYSA-N
XLogP6.02
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N,2-trimethyl-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,2-trimethyl-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,2-trimethyl-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 24837514) is N,N,2-trimethyl-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,2-trimethyl-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,2-trimethyl-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 CC(CN(C)C)CN1c2ccccc2C2ON=C(c3ccccc3)C2c2ccccc21.Cl.
What is the InChIKey of N,N,2-trimethyl-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 CZVMTFJISWVFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O.ClH/c1-19(17-29(2)3)18-30-23-15-9-7-13-21(23)25-26(20-11-5-4-6-12-20)28-31-27(25)22-14-8-10-16-24(22)30;/h4-16,19,25,27H,17-18H2,1-3H3;1H.
What are the key properties of N,N,2-trimethyl-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,2-trimethyl-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 448.01 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-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 24837514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).