(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride

C25H32ClNO — CID 6916727

IUPAC(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCc1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)cc1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-18-5-7-19(8-6-18)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-20-9-10-21(27)17-23(20)25;/h5-10,17,22,24,27H,2-4,11-16H2,1H3;1H/t22-,24-,25-;/m0./s1
InChIKeyAJADKUBPAXMBLU-IUXZIFGMSA-N
MW397.99 g/mol
LogP5.42
Rot. Bonds3

About (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride

(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride (PubChem CID 6916727) has the molecular formula C25H32ClNO and a molecular weight of 397.99 g/mol. Its IUPAC name is (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride.

Molecular Properties

Compound Name(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
PubChem CID6916727
Molecular FormulaC25H32ClNO
Molecular Weight397.99 g/mol
Exact Mass397.22
IUPAC Name(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCc1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)cc1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-18-5-7-19(8-6-18)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-20-9-10-21(27)17-23(20)25;/h5-10,17,22,24,27H,2-4,11-16H2,1H3;1H/t22-,24-,25-;/m0./s1
InChIKeyAJADKUBPAXMBLU-IUXZIFGMSA-N
XLogP5.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
The IUPAC name of (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride (CID 6916727) is (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride.
What is the SMILES notation for (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
The canonical SMILES for (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride is Cc1ccc(CCN2CC[C@@]34CCCC[C@H]3[C@@H]2Cc2ccc(O)cc24)cc1.Cl.
What is the InChIKey of (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
The InChIKey is AJADKUBPAXMBLU-IUXZIFGMSA-N. The full InChI is InChI=1S/C25H31NO.ClH/c1-18-5-7-19(8-6-18)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-20-9-10-21(27)17-23(20)25;/h5-10,17,22,24,27H,2-4,11-16H2,1H3;1H/t22-,24-,25-;/m0./s1.
What are the key properties of (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride?
(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride is sourced from PubChem (CID 6916727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).