1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride

C19H28ClNO — CID 22822661

IUPAC1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
SMILESCC(O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.Cl
InChIInChI=1S/C19H27NO.ClH/c1-13(21)14-6-7-15-12-18-16-5-3-4-8-19(16,17(15)11-14)9-10-20(18)2;/h6-7,11,13,16,18,21H,3-5,8-10,12H2,1-2H3;1H/t13?,16-,18+,19+;/m0./s1
InChIKeyMFMHAEIXUJGROS-NDKOGGNSSA-N
MW321.89 g/mol
LogP3.85
Rot. Bonds1

About 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride

1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride (PubChem CID 22822661) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
PubChem CID22822661
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride
SMILESCC(O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.Cl
InChIInChI=1S/C19H27NO.ClH/c1-13(21)14-6-7-15-12-18-16-5-3-4-8-19(16,17(15)11-14)9-10-20(18)2;/h6-7,11,13,16,18,21H,3-5,8-10,12H2,1-2H3;1H/t13?,16-,18+,19+;/m0./s1
InChIKeyMFMHAEIXUJGROS-NDKOGGNSSA-N
XLogP3.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.89
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride?
The IUPAC name of 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride (CID 22822661) is 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride.
What is the SMILES notation for 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride?
The canonical SMILES for 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride is CC(O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.Cl.
What is the InChIKey of 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride?
The InChIKey is MFMHAEIXUJGROS-NDKOGGNSSA-N. The full InChI is InChI=1S/C19H27NO.ClH/c1-13(21)14-6-7-15-12-18-16-5-3-4-8-19(16,17(15)11-14)9-10-20(18)2;/h6-7,11,13,16,18,21H,3-5,8-10,12H2,1-2H3;1H/t13?,16-,18+,19+;/m0./s1.
What are the key properties of 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride?
1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]ethanol;hydrochloride is sourced from PubChem (CID 22822661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).