(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride

C23H34ClNO3 — CID 70586138

IUPAC(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride
SMILESCOc1cc(O)c2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1CC(C)(C)OC3.Cl
InChIInChI=1S/C23H33NO3.ClH/c1-22(2)12-19-20-11-17-18(9-16(26-3)10-21(17)25)23(19,14-27-22)7-8-24(20)13-15-5-4-6-15;/h9-10,15,19-20,25H,4-8,11-14H2,1-3H3;1H/t19-,20+,23+;/m0./s1
InChIKeyZAEPILWLHTYKEO-YKFYTZNQSA-N
MW407.98 g/mol
LogP4.31
Rot. Bonds3

About (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride

(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride (PubChem CID 70586138) has the molecular formula C23H34ClNO3 and a molecular weight of 407.98 g/mol. Its IUPAC name is (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride.

Molecular Properties

Compound Name(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride
PubChem CID70586138
Molecular FormulaC23H34ClNO3
Molecular Weight407.98 g/mol
Exact Mass407.22
IUPAC Name(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride
SMILESCOc1cc(O)c2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1CC(C)(C)OC3.Cl
InChIInChI=1S/C23H33NO3.ClH/c1-22(2)12-19-20-11-17-18(9-16(26-3)10-21(17)25)23(19,14-27-22)7-8-24(20)13-15-5-4-6-15;/h9-10,15,19-20,25H,4-8,11-14H2,1-3H3;1H/t19-,20+,23+;/m0./s1
InChIKeyZAEPILWLHTYKEO-YKFYTZNQSA-N
XLogP4.31
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.98
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride with MolForge

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Related Compounds

(1S,9R,10R)-17-(cyclobutylmethyl)-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 54093398
(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 70357634
(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 70357586
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
17-(cyclobutylmethyl)-4-methoxy-11-methyl-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15573142
(1R,9R,10R)-16-(cyclobutylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177909
(9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 126581700
(1R,9R,11S)-17-(cyclobutylmethyl)-11-ethyl-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 46877964
2-[[(1S,9R,10R)-4-methoxy-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl]cyclopropan-1-ol
CID 54175692
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
CID 123163241
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-11,12-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698149

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride?
The IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride (CID 70586138) is (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride.
What is the SMILES notation for (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride?
The canonical SMILES for (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride is COc1cc(O)c2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1CC(C)(C)OC3.Cl.
What is the InChIKey of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride?
The InChIKey is ZAEPILWLHTYKEO-YKFYTZNQSA-N. The full InChI is InChI=1S/C23H33NO3.ClH/c1-22(2)12-19-20-11-17-18(9-16(26-3)10-21(17)25)23(19,14-27-22)7-8-24(20)13-15-5-4-6-15;/h9-10,15,19-20,25H,4-8,11-14H2,1-3H3;1H/t19-,20+,23+;/m0./s1.
What are the key properties of (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride?
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride has a molecular weight of 407.98 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-12,12-dimethyl-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol;hydrochloride is sourced from PubChem (CID 70586138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).