1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride

C66H73Cl2N5O8 — CID 159918799

IUPAC1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride
SMILESC.CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)cc1.CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)nc1.Cl.Cl
InChIInChI=1S/C33H34N2O4.C32H33N3O4.CH4.2ClH/c1-22(36)24-13-17-27(18-14-24)39-26-15-11-23(12-16-26)19-33(2,3)34-20-25(37)21-38-31-10-6-9-30-32(31)28-7-4-5-8-29(28)35-30;1-21(36)23-13-16-30(33-18-23)39-25-14-11-22(12-15-25)17-32(2,3)34-19-24(37)20-38-29-10-6-9-28-31(29)26-7-4-5-8-27(26)35-28;;;/h4-18,25,34-35,37H,19-21H2,1-3H3;4-16,18,24,34-35,37H,17,19-20H2,1-3H3;1H4;2*1H/t25-;24-;;;/m00.../s1
InChIKeyZJXYFYWOYZYOKG-QCDATIKHSA-N
MW1135.24 g/mol
LogP14.21
Rot. Bonds22

About 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride

1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride (PubChem CID 159918799) has the molecular formula C66H73Cl2N5O8 and a molecular weight of 1135.24 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride.

Molecular Properties

Compound Name1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride
PubChem CID159918799
Molecular FormulaC66H73Cl2N5O8
Molecular Weight1135.24 g/mol
Exact Mass1133.48
IUPAC Name1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride
SMILESC.CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)cc1.CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)nc1.Cl.Cl
InChIInChI=1S/C33H34N2O4.C32H33N3O4.CH4.2ClH/c1-22(36)24-13-17-27(18-14-24)39-26-15-11-23(12-16-26)19-33(2,3)34-20-25(37)21-38-31-10-6-9-30-32(31)28-7-4-5-8-29(28)35-30;1-21(36)23-13-16-30(33-18-23)39-25-14-11-22(12-15-25)17-32(2,3)34-19-24(37)20-38-29-10-6-9-28-31(29)26-7-4-5-8-27(26)35-28;;;/h4-18,25,34-35,37H,19-21H2,1-3H3;4-16,18,24,34-35,37H,17,19-20H2,1-3H3;1H4;2*1H/t25-;24-;;;/m00.../s1
InChIKeyZJXYFYWOYZYOKG-QCDATIKHSA-N
XLogP14.21
TPSA180.05 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.24
LogP ≤ 514.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride with MolForge

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Related Compounds

1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride
CID 90961494
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;methane
CID 159963015
1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone
CID 54341948
6-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;hydrochloride
CID 21183054
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]hexanamide
CID 22087198
[6-[4-[2-[[2-hydroxy-3-(1H-indazol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]-morpholin-4-ylmethanone
CID 22980235
6-[4-[[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-propylamino]methyl]phenoxy]pyridine-3-carboxamide
CID 154340926
6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile
CID 54464150
6-[4-[2-[[(2S)-3-[[3-(cyclobutylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
CID 11548577
6-[4-[2-[[(2S)-3-[[3-(cyclopentylmethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
CID 58604525
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
CID 142064612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride?
The IUPAC name of 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride (CID 159918799) is 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride.
What is the SMILES notation for 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride?
The canonical SMILES for 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride is C.CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)cc1.CC(=O)c1ccc(Oc2ccc(CC(C)(C)NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)cc2)nc1.Cl.Cl.
What is the InChIKey of 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride?
The InChIKey is ZJXYFYWOYZYOKG-QCDATIKHSA-N. The full InChI is InChI=1S/C33H34N2O4.C32H33N3O4.CH4.2ClH/c1-22(36)24-13-17-27(18-14-24)39-26-15-11-23(12-16-26)19-33(2,3)34-20-25(37)21-38-31-10-6-9-30-32(31)28-7-4-5-8-29(28)35-30;1-21(36)23-13-16-30(33-18-23)39-25-14-11-22(12-15-25)17-32(2,3)34-19-24(37)20-38-29-10-6-9-28-31(29)26-7-4-5-8-27(26)35-28;;;/h4-18,25,34-35,37H,19-21H2,1-3H3;4-16,18,24,34-35,37H,17,19-20H2,1-3H3;1H4;2*1H/t25-;24-;;;/m00.../s1.
What are the key properties of 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride?
1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride has a molecular weight of 1135.24 g/mol, XLogP of 14.21, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride is sourced from PubChem (CID 159918799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).