2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

C35H32N8O — CID 123398932

IUPAC2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(=CN(C)N)c1ccc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C(C)(C)C#N)cc3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C35H32N8O/c1-22(20-41(4)37)29-13-8-25(18-38-29)30-14-7-24(17-39-30)23-6-15-31-28(16-23)33-32(19-40-31)42(5)34(44)43(33)27-11-9-26(10-12-27)35(2,3)21-36/h6-20H,37H2,1-5H3
InChIKeyVCLKKYZTBZSAJK-UHFFFAOYSA-N
MW580.70 g/mol
LogP5.97
Rot. Bonds6

About 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile

2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 123398932) has the molecular formula C35H32N8O and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID123398932
Molecular FormulaC35H32N8O
Molecular Weight580.70 g/mol
Exact Mass580.27
IUPAC Name2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(=CN(C)N)c1ccc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C(C)(C)C#N)cc3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C35H32N8O/c1-22(20-41(4)37)29-13-8-25(18-38-29)30-14-7-24(17-39-30)23-6-15-31-28(16-23)33-32(19-40-31)42(5)34(44)43(33)27-11-9-26(10-12-27)35(2,3)21-36/h6-20H,37H2,1-5H3
InChIKeyVCLKKYZTBZSAJK-UHFFFAOYSA-N
XLogP5.97
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 144955468
(E)-N-[5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]but-2-enamide
CID 71554548
2-methyl-2-[4-[2-oxo-8-quinolin-3-yl-3-(trideuteriomethyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 25207809
2-[4-[8-[5-(cyanomethoxy)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 71553506
2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)phenyl]propanenitrile
CID 45254588
2-methyl-2-[4-[3-methyl-8-[6-(2-methyl-1,5-dihydropyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
CID 90182384
2-[4-(3-ethyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 11978438
5-[8-[6-(dimethylamino)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]pyridine-2-carbonitrile
CID 57344183
8-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-3-pyridinyl]-1-(4-hydroxycyclohexyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 144847191
N-methyl-5-[3-methyl-1-[4-(1-methylsulfonylcyclopropyl)phenyl]-2-oxoimidazo[4,5-c]quinolin-8-yl]pyridine-2-carboxamide
CID 71565931
[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-7-yl]-2-methylbut-3-yn-2-yl] prop-2-enoate
CID 58441587
2-[4-[8-[7-(cyanomethoxy)-3-methylcycloocta-1,5,7-trien-1-yl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 123642835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile (CID 123398932) is 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is CC(=CN(C)N)c1ccc(-c2ccc(-c3ccc4ncc5c(c4c3)n(-c3ccc(C(C)(C)C#N)cc3)c(=O)n5C)cn2)cn1.
What is the InChIKey of 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is VCLKKYZTBZSAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8O/c1-22(20-41(4)37)29-13-8-25(18-38-29)30-14-7-24(17-39-30)23-6-15-31-28(16-23)33-32(19-40-31)42(5)34(44)43(33)27-11-9-26(10-12-27)35(2,3)21-36/h6-20H,37H2,1-5H3.
What are the key properties of 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile?
2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 580.70 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[6-[6-[1-[amino(methyl)amino]prop-1-en-2-yl]-3-pyridinyl]-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 123398932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).