(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

C30H26N6O2 — CID 71554548

IUPAC(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
SMILESC/C=C/C(=O)Nc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIInChI=1S/C30H26N6O2/c1-5-6-27(37)34-26-14-8-20(16-33-26)19-7-13-24-23(15-19)28-25(17-32-24)35(4)29(38)36(28)22-11-9-21(10-12-22)30(2,3)18-31/h5-17H,1-4H3,(H,33,34,37)/b6-5+
InChIKeyLWDIWIJMVFGWQU-AATRIKPKSA-N
MW502.58 g/mol
LogP5.26
Rot. Bonds5

About (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

(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 (PubChem CID 71554548) has the molecular formula C30H26N6O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71554548
Molecular FormulaC30H26N6O2
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC Name(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
SMILESC/C=C/C(=O)Nc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIInChI=1S/C30H26N6O2/c1-5-6-27(37)34-26-14-8-20(16-33-26)19-7-13-24-23(15-19)28-25(17-32-24)35(4)29(38)36(28)22-11-9-21(10-12-22)30(2,3)18-31/h5-17H,1-4H3,(H,33,34,37)/b6-5+
InChIKeyLWDIWIJMVFGWQU-AATRIKPKSA-N
XLogP5.26
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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
N-[5-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]prop-2-enamide
CID 71554638
2-[4-[8-[5-(cyanomethoxy)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 71553506
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
2-methyl-2-[4-[2-oxo-8-quinolin-3-yl-3-(trideuteriomethyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 25207809
N-[5-[16-[4-(2-cyanopropan-2-yl)phenyl]-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-2-pyridinyl]-2-(cyclopentylamino)acetamide
CID 140886656
methyl N-[5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[4,3-c]quinolin-8-yl]-2-pyridinyl]carbamate
CID 71730871
2-[4-(3-ethyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 11978438
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-[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
[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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C(=O)Nc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1.
What is the InChIKey of (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?
The InChIKey is LWDIWIJMVFGWQU-AATRIKPKSA-N. The full InChI is InChI=1S/C30H26N6O2/c1-5-6-27(37)34-26-14-8-20(16-33-26)19-7-13-24-23(15-19)28-25(17-32-24)35(4)29(38)36(28)22-11-9-21(10-12-22)30(2,3)18-31/h5-17H,1-4H3,(H,33,34,37)/b6-5+.
What are the key properties of (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?
(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 has a molecular weight of 502.58 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71554548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).