1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid

C34H29N5O5S — CID 87185153

IUPAC1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C3(C#N)CC3)cc2)c(=O)n4C)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H21N5O2.C7H8O3S/c1-31-23-15-29-22-9-3-17(18-4-10-24(34-2)30-14-18)13-21(22)25(23)32(26(31)33)20-7-5-19(6-8-20)27(16-28)11-12-27;1-6-2-4-7(5-3-6)11(8,9)10/h3-10,13-15H,11-12H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySSYXOTNBXGVYOO-UHFFFAOYSA-N
MW619.70 g/mol
LogP5.74
Rot. Bonds5

About 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid

1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid (PubChem CID 87185153) has the molecular formula C34H29N5O5S and a molecular weight of 619.70 g/mol. Its IUPAC name is 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid
PubChem CID87185153
Molecular FormulaC34H29N5O5S
Molecular Weight619.70 g/mol
Exact Mass619.19
IUPAC Name1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C3(C#N)CC3)cc2)c(=O)n4C)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H21N5O2.C7H8O3S/c1-31-23-15-29-22-9-3-17(18-4-10-24(34-2)30-14-18)13-21(22)25(23)32(26(31)33)20-7-5-19(6-8-20)27(16-28)11-12-27;1-6-2-4-7(5-3-6)11(8,9)10/h3-10,13-15H,11-12H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeySSYXOTNBXGVYOO-UHFFFAOYSA-N
XLogP5.74
TPSA140.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid (CID 87185153) is 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C3(C#N)CC3)cc2)c(=O)n4C)cn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid?
The InChIKey is SSYXOTNBXGVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2.C7H8O3S/c1-31-23-15-29-22-9-3-17(18-4-10-24(34-2)30-14-18)13-21(22)25(23)32(26(31)33)20-7-5-19(6-8-20)27(16-28)11-12-27;1-6-2-4-7(5-3-6)11(8,9)10/h3-10,13-15H,11-12H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid?
1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid has a molecular weight of 619.70 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]cyclopropane-1-carbonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87185153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).