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2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C32H32N4O3 — CID 123796662

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESC=C1CC=C(c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)C=CC1OCCOC
InChIInChI=1S/C32H32N4O3/c1-21-6-7-22(9-15-29(21)39-17-16-38-5)23-8-14-27-26(18-23)30-28(19-34-27)35(4)31(37)36(30)25-12-10-24(11-13-25)32(2,3)20-33/h7-15,18-19,29H,1,6,16-17H2,2-5H3
InChIKeyRWXKQCHPUQUGMJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.61
Rot. Bonds7

About 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 123796662) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID123796662
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESC=C1CC=C(c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)C=CC1OCCOC
InChIInChI=1S/C32H32N4O3/c1-21-6-7-22(9-15-29(21)39-17-16-38-5)23-8-14-27-26(18-23)30-28(19-34-27)35(4)31(37)36(30)25-12-10-24(11-13-25)32(2,3)20-33/h7-15,18-19,29H,1,6,16-17H2,2-5H3
InChIKeyRWXKQCHPUQUGMJ-UHFFFAOYSA-N
XLogP5.61
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 123796662) is 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is C=C1CC=C(c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)C=CC1OCCOC.
What is the InChIKey of 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is RWXKQCHPUQUGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-21-6-7-22(9-15-29(21)39-17-16-38-5)23-8-14-27-26(18-23)30-28(19-34-27)35(4)31(37)36(30)25-12-10-24(11-13-25)32(2,3)20-33/h7-15,18-19,29H,1,6,16-17H2,2-5H3.
What are the key properties of 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 520.63 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[5-(2-methoxyethoxy)-4-methylidenecyclohepta-1,6-dien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123796662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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