2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one

C28H26N2O4 — CID 122449500

IUPAC2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one
SMILESO=C1C(c2c(O)c3c4c(c2O)CCCN4CCC3)=C(O)C1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O4/c31-25-19-13-7-15-29-16-8-14-20(23(19)29)26(32)21(25)22-27(33)24(28(22)34)30(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,24,31-33H,7-8,13-16H2
InChIKeyRECAPCMGYZGWKM-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.86
Rot. Bonds4

About 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one

2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one (PubChem CID 122449500) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one
PubChem CID122449500
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one
SMILESO=C1C(c2c(O)c3c4c(c2O)CCCN4CCC3)=C(O)C1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O4/c31-25-19-13-7-15-29-16-8-14-20(23(19)29)26(32)21(25)22-27(33)24(28(22)34)30(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,24,31-33H,7-8,13-16H2
InChIKeyRECAPCMGYZGWKM-UHFFFAOYSA-N
XLogP4.86
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one?
The IUPAC name of 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one (CID 122449500) is 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one.
What is the SMILES notation for 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one?
The canonical SMILES for 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one is O=C1C(c2c(O)c3c4c(c2O)CCCN4CCC3)=C(O)C1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one?
The InChIKey is RECAPCMGYZGWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-25-19-13-7-15-29-16-8-14-20(23(19)29)26(32)21(25)22-27(33)24(28(22)34)30(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,24,31-33H,7-8,13-16H2.
What are the key properties of 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one?
2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one has a molecular weight of 454.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one is sourced from PubChem (CID 122449500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).