4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol

C28H40N6O2 — CID 136671865

IUPAC4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol
SMILESCc1cc2c(O)c(c1)N1CCCNCCN(CCCNCC1)c1cc(C)cc(c1O)/C=N\CC/N=C\2
InChIInChI=1S/C28H40N6O2/c1-21-15-23-19-31-7-8-32-20-24-16-22(2)18-26(28(24)36)34-12-4-6-29-9-13-33(25(17-21)27(23)35)11-3-5-30-10-14-34/h15-20,29-30,35-36H,3-14H2,1-2H3/b31-19-,32-20-
InChIKeySDNJSFLGCHWFEL-CDSIFPFTSA-N
MW492.67 g/mol
LogP2.85
Rot. Bonds

About 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol

4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol (PubChem CID 136671865) has the molecular formula C28H40N6O2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol.

Molecular Properties

Compound Name4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol
PubChem CID136671865
Molecular FormulaC28H40N6O2
Molecular Weight492.67 g/mol
Exact Mass492.32
IUPAC Name4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol
SMILESCc1cc2c(O)c(c1)N1CCCNCCN(CCCNCC1)c1cc(C)cc(c1O)/C=N\CC/N=C\2
InChIInChI=1S/C28H40N6O2/c1-21-15-23-19-31-7-8-32-20-24-16-22(2)18-26(28(24)36)34-12-4-6-29-9-13-33(25(17-21)27(23)35)11-3-5-30-10-14-34/h15-20,29-30,35-36H,3-14H2,1-2H3/b31-19-,32-20-
InChIKeySDNJSFLGCHWFEL-CDSIFPFTSA-N
XLogP2.85
TPSA95.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol with MolForge

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Related Compounds

4,19-dimethyl-1,8,15,22,25,31-hexazapentacyclo[20.6.6.12,6.117,21.09,14]hexatriaconta-2,4,6(36),7,9,11,13,15,17(35),18,20-undecaene-35,36-diol
CID 136671868
4-methyl-2,6-bis(1,4,7-triazonan-1-yl)phenol
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4-methyl-2-nitro-6-piperazin-1-ylphenol
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1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
4,5-dimethyl-2-piperazin-1-ylphenol
CID 82610692
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
1-(5-bromo-2-methylphenyl)-1,4-diazepane
CID 64943208
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
bis(acetonitrile);bis(cobalt(2+));10,24-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(25),2,6,8,10,12(27),13,20,22(26),23-decaene-26,27-diolate;diperchlorate
CID 139153763
2-chloro-3,6-dimethyl-5-piperazin-1-ylphenol
CID 84800718
5-(1,4-diazepan-1-yl)pyridin-3-ol
CID 10559695
4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
CID 114430996

Frequently Asked Questions

What is the IUPAC name of 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol?
The IUPAC name of 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol (CID 136671865) is 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol.
What is the SMILES notation for 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol?
The canonical SMILES for 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol is Cc1cc2c(O)c(c1)N1CCCNCCN(CCCNCC1)c1cc(C)cc(c1O)/C=N\CC/N=C\2.
What is the InChIKey of 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol?
The InChIKey is SDNJSFLGCHWFEL-CDSIFPFTSA-N. The full InChI is InChI=1S/C28H40N6O2/c1-21-15-23-19-31-7-8-32-20-24-16-22(2)18-26(28(24)36)34-12-4-6-29-9-13-33(25(17-21)27(23)35)11-3-5-30-10-14-34/h15-20,29-30,35-36H,3-14H2,1-2H3/b31-19-,32-20-.
What are the key properties of 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol?
4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol has a molecular weight of 492.67 g/mol, XLogP of 2.85, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol is sourced from PubChem (CID 136671865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).