2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide

C25H34N2O9 — CID 139195802

IUPAC2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide
SMILESNNC(=O)c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C25H34N2O9/c26-27-25(28)20-17-21-19-22(18-20)34-14-10-30-6-8-32-12-16-36-24-4-2-1-3-23(24)35-15-11-31-7-5-29-9-13-33-21/h1-4,17-19H,5-16,26H2,(H,27,28)
InChIKeyGRVGTWFZWGYRQQ-UHFFFAOYSA-N
MW506.55 g/mol
LogP1.59
Rot. Bonds1

About 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide

2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide (PubChem CID 139195802) has the molecular formula C25H34N2O9 and a molecular weight of 506.55 g/mol. Its IUPAC name is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide.

Molecular Properties

Compound Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide
PubChem CID139195802
Molecular FormulaC25H34N2O9
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC Name2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide
SMILESNNC(=O)c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C25H34N2O9/c26-27-25(28)20-17-21-19-22(18-20)34-14-10-30-6-8-32-12-16-36-24-4-2-1-3-23(24)35-15-11-31-7-5-29-9-13-33-21/h1-4,17-19H,5-16,26H2,(H,27,28)
InChIKeyGRVGTWFZWGYRQQ-UHFFFAOYSA-N
XLogP1.59
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid
CID 102329109
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid
CID 10394164
3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethylsulfanyl)propanoic acid
CID 10929830
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
N-[(3,5-difluorophenyl)methyl]-1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-yl)methanamine
CID 11029032

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide?
The IUPAC name of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide (CID 139195802) is 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide.
What is the SMILES notation for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide?
The canonical SMILES for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide is NNC(=O)c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide?
The InChIKey is GRVGTWFZWGYRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O9/c26-27-25(28)20-17-21-19-22(18-20)34-14-10-30-6-8-32-12-16-36-24-4-2-1-3-23(24)35-15-11-31-7-5-29-9-13-33-21/h1-4,17-19H,5-16,26H2,(H,27,28).
What are the key properties of 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide?
2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide has a molecular weight of 506.55 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene-30-carbohydrazide is sourced from PubChem (CID 139195802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).