(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'}

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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).