(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride

C16H24ClNO — CID 141299651

IUPAC(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
SMILESCl.O.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H21N.ClH.H2O/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;;/h1-2,5-6,14-15,17H,3-4,7-11H2;1H;1H2/t14-,15+,16-;;/m0../s1
InChIKeyHCJVVZGGQBGGFH-GHDHQEDTSA-N
MW281.83 g/mol
LogP2.63
Rot. Bonds

About (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride (PubChem CID 141299651) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride.

Molecular Properties

Compound Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
PubChem CID141299651
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
SMILESCl.O.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C16H21N.ClH.H2O/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;;/h1-2,5-6,14-15,17H,3-4,7-11H2;1H;1H2/t14-,15+,16-;;/m0../s1
InChIKeyHCJVVZGGQBGGFH-GHDHQEDTSA-N
XLogP2.63
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;pyridine
CID 174749562
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;prop-2-enamide
CID 157253048
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;1-benzofuran
CID 69251527
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
CID 67127311
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;3,4-dichloro-N-methylbenzamide
CID 159280136
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;2-(3,4-dichlorophenyl)acetamide
CID 162031949
(1R,9R,10R)-N-benzyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 123485564
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
CID 68576670
4-prop-2-ynoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 86081111
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride?
The IUPAC name of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride (CID 141299651) is (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride.
What is the SMILES notation for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride?
The canonical SMILES for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride is Cl.O.c1ccc2c(c1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride?
The InChIKey is HCJVVZGGQBGGFH-GHDHQEDTSA-N. The full InChI is InChI=1S/C16H21N.ClH.H2O/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15;;/h1-2,5-6,14-15,17H,3-4,7-11H2;1H;1H2/t14-,15+,16-;;/m0../s1.
What are the key properties of (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride?
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride is sourced from PubChem (CID 141299651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).