(2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride

C19H22ClNO — CID 146157122

IUPAC(2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride
SMILESCN1C[C@]2(C)c3ccccc3Oc3ccccc3[C@@]2(C)C1.Cl
InChIInChI=1S/C19H21NO.ClH/c1-18-12-20(3)13-19(18,2)15-9-5-7-11-17(15)21-16-10-6-4-8-14(16)18;/h4-11H,12-13H2,1-3H3;1H/t18-,19-;/m1./s1
InChIKeyKKKBEUZNVZHNTJ-STYNFMPRSA-N
MW315.84 g/mol
LogP4.38
Rot. Bonds

About (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride

(2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride (PubChem CID 146157122) has the molecular formula C19H22ClNO and a molecular weight of 315.84 g/mol. Its IUPAC name is (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride.

Molecular Properties

Compound Name(2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride
PubChem CID146157122
Molecular FormulaC19H22ClNO
Molecular Weight315.84 g/mol
Exact Mass315.14
IUPAC Name(2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride
SMILESCN1C[C@]2(C)c3ccccc3Oc3ccccc3[C@@]2(C)C1.Cl
InChIInChI=1S/C19H21NO.ClH/c1-18-12-20(3)13-19(18,2)15-9-5-7-11-17(15)21-16-10-6-4-8-14(16)18;/h4-11H,12-13H2,1-3H3;1H/t18-,19-;/m1./s1
InChIKeyKKKBEUZNVZHNTJ-STYNFMPRSA-N
XLogP4.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride?
The IUPAC name of (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride (CID 146157122) is (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride.
What is the SMILES notation for (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride?
The canonical SMILES for (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride is CN1C[C@]2(C)c3ccccc3Oc3ccccc3[C@@]2(C)C1.Cl.
What is the InChIKey of (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride?
The InChIKey is KKKBEUZNVZHNTJ-STYNFMPRSA-N. The full InChI is InChI=1S/C19H21NO.ClH/c1-18-12-20(3)13-19(18,2)15-9-5-7-11-17(15)21-16-10-6-4-8-14(16)18;/h4-11H,12-13H2,1-3H3;1H/t18-,19-;/m1./s1.
What are the key properties of (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride?
(2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride has a molecular weight of 315.84 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,4,6-trimethyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene;hydrochloride is sourced from PubChem (CID 146157122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).