7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile

C32H26BrN5O4 — CID 118231040

IUPAC7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
SMILESCCN1C(=O)c2cc(C#N)c(/N=N/c3cc4c(c5cccc(O)c35)N(CCc3ccccc3)CC(O)C4)c(Br)c2C1=O
InChIInChI=1S/C32H26BrN5O4/c1-2-38-31(41)23-14-20(16-34)29(28(33)27(23)32(38)42)36-35-24-15-19-13-21(39)17-37(12-11-18-7-4-3-5-8-18)30(19)22-9-6-10-25(40)26(22)24/h3-10,14-15,21,39-40H,2,11-13,17H2,1H3/b36-35+
InChIKeyKKMKOTUQUFGQCH-ULDVOPSXSA-N
MW624.50 g/mol
LogP6.18
Rot. Bonds6

About 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile

7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile (PubChem CID 118231040) has the molecular formula C32H26BrN5O4 and a molecular weight of 624.50 g/mol. Its IUPAC name is 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
PubChem CID118231040
Molecular FormulaC32H26BrN5O4
Molecular Weight624.50 g/mol
Exact Mass623.12
IUPAC Name7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile
SMILESCCN1C(=O)c2cc(C#N)c(/N=N/c3cc4c(c5cccc(O)c35)N(CCc3ccccc3)CC(O)C4)c(Br)c2C1=O
InChIInChI=1S/C32H26BrN5O4/c1-2-38-31(41)23-14-20(16-34)29(28(33)27(23)32(38)42)36-35-24-15-19-13-21(39)17-37(12-11-18-7-4-3-5-8-18)30(19)22-9-6-10-25(40)26(22)24/h3-10,14-15,21,39-40H,2,11-13,17H2,1H3/b36-35+
InChIKeyKKMKOTUQUFGQCH-ULDVOPSXSA-N
XLogP6.18
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.50
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
The IUPAC name of 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile (CID 118231040) is 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile.
What is the SMILES notation for 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
The canonical SMILES for 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile is CCN1C(=O)c2cc(C#N)c(/N=N/c3cc4c(c5cccc(O)c35)N(CCc3ccccc3)CC(O)C4)c(Br)c2C1=O.
What is the InChIKey of 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
The InChIKey is KKMKOTUQUFGQCH-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H26BrN5O4/c1-2-38-31(41)23-14-20(16-34)29(28(33)27(23)32(38)42)36-35-24-15-19-13-21(39)17-37(12-11-18-7-4-3-5-8-18)30(19)22-9-6-10-25(40)26(22)24/h3-10,14-15,21,39-40H,2,11-13,17H2,1H3/b36-35+.
What are the key properties of 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile?
7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile has a molecular weight of 624.50 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-[[3,7-dihydroxy-1-(2-phenylethyl)-3,4-dihydro-2H-benzo[h]quinolin-6-yl]diazenyl]-2-ethyl-1,3-dioxoisoindole-5-carbonitrile is sourced from PubChem (CID 118231040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).