2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide

C30H24N2O7 — CID 142154514

IUPAC2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)C1=CC=C2C(=CC1)C(=O)c1cc(C(=O)NCc3ccc(O)c(O)c3)ccc12
InChIInChI=1S/C30H24N2O7/c33-24-9-1-16(11-26(24)35)14-31-29(38)18-3-6-20-21-7-5-19(13-23(21)28(37)22(20)8-4-18)30(39)32-15-17-2-10-25(34)27(36)12-17/h1-3,5-13,33-36H,4,14-15H2,(H,31,38)(H,32,39)
InChIKeyCGOLEJSMDRKDBY-UHFFFAOYSA-N
MW524.53 g/mol
LogP3.59
Rot. Bonds6

About 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide

2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide (PubChem CID 142154514) has the molecular formula C30H24N2O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide.

Molecular Properties

Compound Name2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide
PubChem CID142154514
Molecular FormulaC30H24N2O7
Molecular Weight524.53 g/mol
Exact Mass524.16
IUPAC Name2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)C1=CC=C2C(=CC1)C(=O)c1cc(C(=O)NCc3ccc(O)c(O)c3)ccc12
InChIInChI=1S/C30H24N2O7/c33-24-9-1-16(11-26(24)35)14-31-29(38)18-3-6-20-21-7-5-19(13-23(21)28(37)22(20)8-4-18)30(39)32-15-17-2-10-25(34)27(36)12-17/h1-3,5-13,33-36H,4,14-15H2,(H,31,38)(H,32,39)
InChIKeyCGOLEJSMDRKDBY-UHFFFAOYSA-N
XLogP3.59
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide?
The IUPAC name of 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide (CID 142154514) is 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide.
What is the SMILES notation for 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide?
The canonical SMILES for 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide is O=C(NCc1ccc(O)c(O)c1)C1=CC=C2C(=CC1)C(=O)c1cc(C(=O)NCc3ccc(O)c(O)c3)ccc12.
What is the InChIKey of 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide?
The InChIKey is CGOLEJSMDRKDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O7/c33-24-9-1-16(11-26(24)35)14-31-29(38)18-3-6-20-21-7-5-19(13-23(21)28(37)22(20)8-4-18)30(39)32-15-17-2-10-25(34)27(36)12-17/h1-3,5-13,33-36H,4,14-15H2,(H,31,38)(H,32,39).
What are the key properties of 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide?
2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide has a molecular weight of 524.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[(3,4-dihydroxyphenyl)methyl]-10-oxo-8H-benzo[a]azulene-2,7-dicarboxamide is sourced from PubChem (CID 142154514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).