6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile

C29H29B2ClN4O2 — CID 174003724

IUPAC6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile
SMILESCC1(C)OB(c2ccc3c(-c4ccccc4Cl)c(C#N)c(N4CCC5(CB(C#N)C5)C4)nc3c2)OC1(C)C
InChIInChI=1S/C29H29B2ClN4O2/c1-27(2)28(3,4)38-31(37-27)19-9-10-21-24(13-19)35-26(36-12-11-29(17-36)15-30(16-29)18-34)22(14-33)25(21)20-7-5-6-8-23(20)32/h5-10,13H,11-12,15-17H2,1-4H3
InChIKeyICILKPIOZWZSRI-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.49
Rot. Bonds3

About 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile

6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile (PubChem CID 174003724) has the molecular formula C29H29B2ClN4O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile
PubChem CID174003724
Molecular FormulaC29H29B2ClN4O2
Molecular Weight522.65 g/mol
Exact Mass522.22
IUPAC Name6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile
SMILESCC1(C)OB(c2ccc3c(-c4ccccc4Cl)c(C#N)c(N4CCC5(CB(C#N)C5)C4)nc3c2)OC1(C)C
InChIInChI=1S/C29H29B2ClN4O2/c1-27(2)28(3,4)38-31(37-27)19-9-10-21-24(13-19)35-26(36-12-11-29(17-36)15-30(16-29)18-34)22(14-33)25(21)20-7-5-6-8-23(20)32/h5-10,13H,11-12,15-17H2,1-4H3
InChIKeyICILKPIOZWZSRI-UHFFFAOYSA-N
XLogP5.49
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
The IUPAC name of 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile (CID 174003724) is 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile.
What is the SMILES notation for 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
The canonical SMILES for 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile is CC1(C)OB(c2ccc3c(-c4ccccc4Cl)c(C#N)c(N4CCC5(CB(C#N)C5)C4)nc3c2)OC1(C)C.
What is the InChIKey of 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
The InChIKey is ICILKPIOZWZSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29B2ClN4O2/c1-27(2)28(3,4)38-31(37-27)19-9-10-21-24(13-19)35-26(36-12-11-29(17-36)15-30(16-29)18-34)22(14-33)25(21)20-7-5-6-8-23(20)32/h5-10,13H,11-12,15-17H2,1-4H3.
What are the key properties of 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile has a molecular weight of 522.65 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chlorophenyl)-3-cyano-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]-6-aza-2-boraspiro[3.4]octane-2-carbonitrile is sourced from PubChem (CID 174003724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).