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

C34H31N5O8 — CID 155614740

IUPAC(2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate
SMILESCCOc1cc(Oc2ccccc2)cc(C#N)c1Nc1ccnc2ccc(NC(=O)/C3=C(\CN(C)C)OC(=O)/C=C\C(=O)O3)cc12.O
InChIInChI=1S/C34H29N5O7.H2O/c1-4-43-28-18-24(44-23-8-6-5-7-9-23)16-21(19-35)32(28)38-27-14-15-36-26-11-10-22(17-25(26)27)37-34(42)33-29(20-39(2)3)45-30(40)12-13-31(41)46-33;/h5-18H,4,20H2,1-3H3,(H,36,38)(H,37,42);1H2/b13-12-,33-29-;
InChIKeyLAWPGXHGIPVHOF-XAZJFHKLSA-N
MW637.65 g/mol
LogP4.58
Rot. Bonds10

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

(2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate (PubChem CID 155614740) has the molecular formula C34H31N5O8 and a molecular weight of 637.65 g/mol. Its IUPAC name is (2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate.

Molecular Properties

Compound Name(2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate
PubChem CID155614740
Molecular FormulaC34H31N5O8
Molecular Weight637.65 g/mol
Exact Mass637.22
IUPAC Name(2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate
SMILESCCOc1cc(Oc2ccccc2)cc(C#N)c1Nc1ccnc2ccc(NC(=O)/C3=C(\CN(C)C)OC(=O)/C=C\C(=O)O3)cc12.O
InChIInChI=1S/C34H29N5O7.H2O/c1-4-43-28-18-24(44-23-8-6-5-7-9-23)16-21(19-35)32(28)38-27-14-15-36-26-11-10-22(17-25(26)27)37-34(42)33-29(20-39(2)3)45-30(40)12-13-31(41)46-33;/h5-18H,4,20H2,1-3H3,(H,36,38)(H,37,42);1H2/b13-12-,33-29-;
InChIKeyLAWPGXHGIPVHOF-XAZJFHKLSA-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-[4-(2-cyano-6-ethoxy-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-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
The IUPAC name of (2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate (CID 155614740) is (2E,6Z)-N-[4-(2-cyano-6-ethoxy-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-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
The canonical SMILES for (2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate is CCOc1cc(Oc2ccccc2)cc(C#N)c1Nc1ccnc2ccc(NC(=O)/C3=C(\CN(C)C)OC(=O)/C=C\C(=O)O3)cc12.O.
What is the InChIKey of (2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
The InChIKey is LAWPGXHGIPVHOF-XAZJFHKLSA-N. The full InChI is InChI=1S/C34H29N5O7.H2O/c1-4-43-28-18-24(44-23-8-6-5-7-9-23)16-21(19-35)32(28)38-27-14-15-36-26-11-10-22(17-25(26)27)37-34(42)33-29(20-39(2)3)45-30(40)12-13-31(41)46-33;/h5-18H,4,20H2,1-3H3,(H,36,38)(H,37,42);1H2/b13-12-,33-29-;.
What are the key properties of (2E,6Z)-N-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate?
(2E,6Z)-N-[4-(2-cyano-6-ethoxy-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-[4-(2-cyano-6-ethoxy-4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate is sourced from PubChem (CID 155614740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).