(1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride

C23H36ClNO2 — CID 90677550

IUPAC(1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCC(C)(O)CC[C@]1(C)[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1.Cl
InChIInChI=1S/C23H35NO2.ClH/c1-21(2,26)9-10-23(4)20-13-17-7-8-18(25)14-19(17)22(23,3)11-12-24(20)15-16-5-6-16;/h7-8,14,16,20,25-26H,5-6,9-13,15H2,1-4H3;1H/t20-,22-,23-;/m1./s1
InChIKeySONHWZVVSSROEA-GIICELPUSA-N
MW394.00 g/mol
LogP4.67
Rot. Bonds5

About (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride

(1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride (PubChem CID 90677550) has the molecular formula C23H36ClNO2 and a molecular weight of 394.00 g/mol. Its IUPAC name is (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride.

Molecular Properties

Compound Name(1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
PubChem CID90677550
Molecular FormulaC23H36ClNO2
Molecular Weight394.00 g/mol
Exact Mass393.24
IUPAC Name(1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCC(C)(O)CC[C@]1(C)[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1.Cl
InChIInChI=1S/C23H35NO2.ClH/c1-21(2,26)9-10-23(4)20-13-17-7-8-18(25)14-19(17)22(23,3)11-12-24(20)15-16-5-6-16;/h7-8,14,16,20,25-26H,5-6,9-13,15H2,1-4H3;1H/t20-,22-,23-;/m1./s1
InChIKeySONHWZVVSSROEA-GIICELPUSA-N
XLogP4.67
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride with MolForge

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Related Compounds

(1R,9S)-10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 76969780
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1R,9R,10R)-17-(cyclopropylmethyl)-10-ethyl-13-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,13-diol
CID 70357588
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1S,9S)-1,13,13-trimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 129449098
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
17-(cyclopropylmethyl)-13-(dimethylamino)-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-4-ol
CID 134189176
(1R,9R,10S,11R)-17-(cyclopropylmethyl)-4-hydroxy-10-methoxy-11-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 70569626
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423388

Frequently Asked Questions

What is the IUPAC name of (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
The IUPAC name of (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride (CID 90677550) is (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride.
What is the SMILES notation for (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
The canonical SMILES for (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride is CC(C)(O)CC[C@]1(C)[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1.Cl.
What is the InChIKey of (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
The InChIKey is SONHWZVVSSROEA-GIICELPUSA-N. The full InChI is InChI=1S/C23H35NO2.ClH/c1-21(2,26)9-10-23(4)20-13-17-7-8-18(25)14-19(17)22(23,3)11-12-24(20)15-16-5-6-16;/h7-8,14,16,20,25-26H,5-6,9-13,15H2,1-4H3;1H/t20-,22-,23-;/m1./s1.
What are the key properties of (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
(1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride has a molecular weight of 394.00 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-10-(cyclopropylmethyl)-13-(3-hydroxy-3-methylbutyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride is sourced from PubChem (CID 90677550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).