3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile

C34H39N5O3S — CID 91370849

IUPAC3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile
SMILESCOC1(C(=O)CSc2cnc3ccccc3n2)CCC2C3CCC4=Cc5c(cnn5CCC#N)CC4(C)C3C(O)CC21C
InChIInChI=1S/C34H39N5O3S/c1-32-16-21-18-37-39(14-6-13-35)27(21)15-22(32)9-10-23-24-11-12-34(42-3,33(24,2)17-28(40)31(23)32)29(41)20-43-30-19-36-25-7-4-5-8-26(25)38-30/h4-5,7-8,15,18-19,23-24,28,31,40H,6,9-12,14,16-17,20H2,1-3H3
InChIKeyXPMDWYPHWKMWOE-UHFFFAOYSA-N
MW597.79 g/mol
LogP5.64
Rot. Bonds7

About 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile

3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile (PubChem CID 91370849) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile
PubChem CID91370849
Molecular FormulaC34H39N5O3S
Molecular Weight597.79 g/mol
Exact Mass597.28
IUPAC Name3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile
SMILESCOC1(C(=O)CSc2cnc3ccccc3n2)CCC2C3CCC4=Cc5c(cnn5CCC#N)CC4(C)C3C(O)CC21C
InChIInChI=1S/C34H39N5O3S/c1-32-16-21-18-37-39(14-6-13-35)27(21)15-22(32)9-10-23-24-11-12-34(42-3,33(24,2)17-28(40)31(23)32)29(41)20-43-30-19-36-25-7-4-5-8-26(25)38-30/h4-5,7-8,15,18-19,23-24,28,31,40H,6,9-12,14,16-17,20H2,1-3H3
InChIKeyXPMDWYPHWKMWOE-UHFFFAOYSA-N
XLogP5.64
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone
CID 91047910
1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone
CID 90702634
1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone
CID 75304536
1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 75304737
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone
CID 70694011
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone
CID 75304688
1-[(20S)-7-(1H-benzimidazol-2-yl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 70819735
[(11S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-quinolin-2-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-fluorobenzoate
CID 58362940
(1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 143784713
1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone
CID 159777550
[(1S,14S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] thiophene-2-carboxylate
CID 143785027
[17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] furan-2-carboxylate
CID 74435803

Frequently Asked Questions

What is the IUPAC name of 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile?
The IUPAC name of 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile (CID 91370849) is 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile.
What is the SMILES notation for 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile?
The canonical SMILES for 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile is COC1(C(=O)CSc2cnc3ccccc3n2)CCC2C3CCC4=Cc5c(cnn5CCC#N)CC4(C)C3C(O)CC21C.
What is the InChIKey of 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile?
The InChIKey is XPMDWYPHWKMWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-32-16-21-18-37-39(14-6-13-35)27(21)15-22(32)9-10-23-24-11-12-34(42-3,33(24,2)17-28(40)31(23)32)29(41)20-43-30-19-36-25-7-4-5-8-26(25)38-30/h4-5,7-8,15,18-19,23-24,28,31,40H,6,9-12,14,16-17,20H2,1-3H3.
What are the key properties of 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile?
3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile has a molecular weight of 597.79 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile is sourced from PubChem (CID 91370849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).