2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

C42H57BN4O12 — CID 172732756

IUPAC2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4OCCOCCOCCOCCOCCOCCNC(=O)O)ccc23)c(OC)c1
InChIInChI=1S/C42H57BN4O12/c1-41(2)42(3,4)59-43(58-41)32-9-12-38(57-24-23-56-22-21-55-20-19-54-18-17-53-16-15-52-14-13-44-40(48)49)35(26-32)30-8-11-34-36(25-30)47-46-29-37(34)45-28-31-7-10-33(50-5)27-39(31)51-6/h7-12,25-27,29,44H,13-24,28H2,1-6H3,(H,45,47)(H,48,49)
InChIKeyIACUXKOQKBZPRO-UHFFFAOYSA-N
MW820.75 g/mol
LogP4.95
Rot. Bonds26

About 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 172732756) has the molecular formula C42H57BN4O12 and a molecular weight of 820.75 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID172732756
Molecular FormulaC42H57BN4O12
Molecular Weight820.75 g/mol
Exact Mass820.41
IUPAC Name2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4OCCOCCOCCOCCOCCOCCNC(=O)O)ccc23)c(OC)c1
InChIInChI=1S/C42H57BN4O12/c1-41(2)42(3,4)59-43(58-41)32-9-12-38(57-24-23-56-22-21-55-20-19-54-18-17-53-16-15-52-14-13-44-40(48)49)35(26-32)30-8-11-34-36(25-30)47-46-29-37(34)45-28-31-7-10-33(50-5)27-39(31)51-6/h7-12,25-27,29,44H,13-24,28H2,1-6H3,(H,45,47)(H,48,49)
InChIKeyIACUXKOQKBZPRO-UHFFFAOYSA-N
XLogP4.95
TPSA179.44 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.75
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid with MolForge

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Related Compounds

7-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cinnolin-4-amine;palladium(2+);2,2,2-trifluoroacetic acid;diacetate
CID 175908881
methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate
CID 168987384
5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one
CID 162682292
7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 170145412
7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 168987029
2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
CID 155211996
2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 140927921
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 138596099
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
2-(3-methoxy-4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142438972

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 172732756) is 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is COc1ccc(CNc2cnnc3cc(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4OCCOCCOCCOCCOCCOCCNC(=O)O)ccc23)c(OC)c1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is IACUXKOQKBZPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57BN4O12/c1-41(2)42(3,4)59-43(58-41)32-9-12-38(57-24-23-56-22-21-55-20-19-54-18-17-53-16-15-52-14-13-44-40(48)49)35(26-32)30-8-11-34-36(25-30)47-46-29-37(34)45-28-31-7-10-33(50-5)27-39(31)51-6/h7-12,25-27,29,44H,13-24,28H2,1-6H3,(H,45,47)(H,48,49).
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 820.75 g/mol, XLogP of 4.95, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 172732756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).