(2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate

C34H31N5O8 — CID 154632231

IUPAC(2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1NC(=O)/C1=C(\CN(C)C)OC(=O)/C=C\C(=O)O1.O
InChIInChI=1S/C34H29N5O7.H2O/c1-4-43-28-17-26-25(16-27(28)38-34(42)33-29(20-39(2)3)45-30(40)14-15-31(41)46-33)32(21(18-35)19-36-26)37-22-10-12-24(13-11-22)44-23-8-6-5-7-9-23;/h5-17,19H,4,20H2,1-3H3,(H,36,37)(H,38,42);1H2/b15-14-,33-29-;
InChIKeyVYOUECTYQIXFLS-QJDMVDJNSA-N
MW637.65 g/mol
LogP4.58
Rot. Bonds10

About (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate

(2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate (PubChem CID 154632231) has the molecular formula C34H31N5O8 and a molecular weight of 637.65 g/mol. Its IUPAC name is (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate.

Molecular Properties

Compound Name(2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate
PubChem CID154632231
Molecular FormulaC34H31N5O8
Molecular Weight637.65 g/mol
Exact Mass637.22
IUPAC Name(2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1NC(=O)/C1=C(\CN(C)C)OC(=O)/C=C\C(=O)O1.O
InChIInChI=1S/C34H29N5O7.H2O/c1-4-43-28-17-26-25(16-27(28)38-34(42)33-29(20-39(2)3)45-30(40)14-15-31(41)46-33)32(21(18-35)19-36-26)37-22-10-12-24(13-11-22)44-23-8-6-5-7-9-23;/h5-17,19H,4,20H2,1-3H3,(H,36,37)(H,38,42);1H2/b15-14-,33-29-;
InChIKeyVYOUECTYQIXFLS-QJDMVDJNSA-N
XLogP4.58
TPSA183.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
The IUPAC name of (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate (CID 154632231) is (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate.
What is the SMILES notation for (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
The canonical SMILES for (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate is CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1NC(=O)/C1=C(\CN(C)C)OC(=O)/C=C\C(=O)O1.O.
What is the InChIKey of (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
The InChIKey is VYOUECTYQIXFLS-QJDMVDJNSA-N. The full InChI is InChI=1S/C34H29N5O7.H2O/c1-4-43-28-17-26-25(16-27(28)38-34(42)33-29(20-39(2)3)45-30(40)14-15-31(41)46-33)32(21(18-35)19-36-26)37-22-10-12-24(13-11-22)44-23-8-6-5-7-9-23;/h5-17,19H,4,20H2,1-3H3,(H,36,37)(H,38,42);1H2/b15-14-,33-29-;.
What are the key properties of (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
(2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate has a molecular weight of 637.65 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate is sourced from PubChem (CID 154632231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).