(E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

C30H29N5O3 — CID 11237508

IUPAC(E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29N5O3/c1-35(2)15-7-10-29(36)34-27-16-25-26(17-28(27)37-3)32-19-22(18-31)30(25)33-23-11-13-24(14-12-23)38-20-21-8-5-4-6-9-21/h4-14,16-17,19H,15,20H2,1-3H3,(H,32,33)(H,34,36)/b10-7+
InChIKeyVZMNZEALGODQPC-JXMROGBWSA-N
MW507.59 g/mol
LogP5.49
Rot. Bonds10

About (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11237508) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11237508
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name(E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C30H29N5O3/c1-35(2)15-7-10-29(36)34-27-16-25-26(17-28(27)37-3)32-19-22(18-31)30(25)33-23-11-13-24(14-12-23)38-20-21-8-5-4-6-9-21/h4-14,16-17,19H,15,20H2,1-3H3,(H,32,33)(H,34,36)/b10-7+
InChIKeyVZMNZEALGODQPC-JXMROGBWSA-N
XLogP5.49
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.49
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-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11237508) is (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is VZMNZEALGODQPC-JXMROGBWSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-35(2)15-7-10-29(36)34-27-16-25-26(17-28(27)37-3)32-19-22(18-31)30(25)33-23-11-13-24(14-12-23)38-20-21-8-5-4-6-9-21/h4-14,16-17,19H,15,20H2,1-3H3,(H,32,33)(H,34,36)/b10-7+.
What are the key properties of (E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-7-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 507.59 g/mol, XLogP of 5.49, 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-methoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11237508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).