(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide

C33H27N5O3 — CID 156698884

IUPAC(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C33H27N5O3/c1-2-40-31-18-29-28(17-30(31)38-32(39)15-10-23-9-6-16-35-20-23)33(25(19-34)21-36-29)37-26-11-13-27(14-12-26)41-22-24-7-4-3-5-8-24/h3-18,20-21H,2,22H2,1H3,(H,36,37)(H,38,39)/b15-10+
InChIKeyUULBQMUKTJCSOZ-XNTDXEJSSA-N
MW541.61 g/mol
LogP6.87
Rot. Bonds10

About (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 156698884) has the molecular formula C33H27N5O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide
PubChem CID156698884
Molecular FormulaC33H27N5O3
Molecular Weight541.61 g/mol
Exact Mass541.21
IUPAC Name(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/c1cccnc1
InChIInChI=1S/C33H27N5O3/c1-2-40-31-18-29-28(17-30(31)38-32(39)15-10-23-9-6-16-35-20-23)33(25(19-34)21-36-29)37-26-11-13-27(14-12-26)41-22-24-7-4-3-5-8-24/h3-18,20-21H,2,22H2,1H3,(H,36,37)(H,38,39)/b15-10+
InChIKeyUULBQMUKTJCSOZ-XNTDXEJSSA-N
XLogP6.87
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 56.87
H-Bond Donors ≤ 52
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-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide (CID 156698884) is (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is UULBQMUKTJCSOZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H27N5O3/c1-2-40-31-18-29-28(17-30(31)38-32(39)15-10-23-9-6-16-35-20-23)33(25(19-34)21-36-29)37-26-11-13-27(14-12-26)41-22-24-7-4-3-5-8-24/h3-18,20-21H,2,22H2,1H3,(H,36,37)(H,38,39)/b15-10+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 541.61 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 156698884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).