(1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride

C20H22ClN — CID 70621784

IUPAC(1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride
SMILESCN1C[C@@H]2c3ccccc3C3(C)C[C@@]2(C1)c1ccccc13.Cl
InChIInChI=1S/C20H21N.ClH/c1-19-12-20(17-10-6-5-9-16(17)19)13-21(2)11-18(20)14-7-3-4-8-15(14)19;/h3-10,18H,11-13H2,1-2H3;1H/t18-,19?,20-;/m1./s1
InChIKeyPTDQWYWBWXDYJM-LMPMPQMFSA-N
MW311.86 g/mol
LogP4.10
Rot. Bonds

About (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride

(1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride (PubChem CID 70621784) has the molecular formula C20H22ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride
PubChem CID70621784
Molecular FormulaC20H22ClN
Molecular Weight311.86 g/mol
Exact Mass311.14
IUPAC Name(1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride
SMILESCN1C[C@@H]2c3ccccc3C3(C)C[C@@]2(C1)c1ccccc13.Cl
InChIInChI=1S/C20H21N.ClH/c1-19-12-20(17-10-6-5-9-16(17)19)13-21(2)11-18(20)14-7-3-4-8-15(14)19;/h3-10,18H,11-13H2,1-2H3;1H/t18-,19?,20-;/m1./s1
InChIKeyPTDQWYWBWXDYJM-LMPMPQMFSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride?
The IUPAC name of (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride (CID 70621784) is (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride.
What is the SMILES notation for (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride?
The canonical SMILES for (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride is CN1C[C@@H]2c3ccccc3C3(C)C[C@@]2(C1)c1ccccc13.Cl.
What is the InChIKey of (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride?
The InChIKey is PTDQWYWBWXDYJM-LMPMPQMFSA-N. The full InChI is InChI=1S/C20H21N.ClH/c1-19-12-20(17-10-6-5-9-16(17)19)13-21(2)11-18(20)14-7-3-4-8-15(14)19;/h3-10,18H,11-13H2,1-2H3;1H/t18-,19?,20-;/m1./s1.
What are the key properties of (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride?
(1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride has a molecular weight of 311.86 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,12-dimethyl-3-azapentacyclo[10.6.1.01,5.06,11.013,18]nonadeca-6,8,10,13,15,17-hexaene;hydrochloride is sourced from PubChem (CID 70621784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).