N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide

C31H30ClN5O3 — CID 11249881

IUPACN-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIInChI=1S/C31H30ClN5O3/c1-5-39-29-15-26-24(14-27(29)36-31(38)20(2)18-37(3)4)30(22(16-33)17-34-26)35-23-11-12-28(25(32)13-23)40-19-21-9-7-6-8-10-21/h6-15,17H,2,5,18-19H2,1,3-4H3,(H,34,35)(H,36,38)
InChIKeyGMUFWWACMCRWGR-UHFFFAOYSA-N
MW556.07 g/mol
LogP6.54
Rot. Bonds11

About N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide

N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide (PubChem CID 11249881) has the molecular formula C31H30ClN5O3 and a molecular weight of 556.07 g/mol. Its IUPAC name is N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide
PubChem CID11249881
Molecular FormulaC31H30ClN5O3
Molecular Weight556.07 g/mol
Exact Mass555.20
IUPAC NameN-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide
SMILESC=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIInChI=1S/C31H30ClN5O3/c1-5-39-29-15-26-24(14-27(29)36-31(38)20(2)18-37(3)4)30(22(16-33)17-34-26)35-23-11-12-28(25(32)13-23)40-19-21-9-7-6-8-10-21/h6-15,17H,2,5,18-19H2,1,3-4H3,(H,34,35)(H,36,38)
InChIKeyGMUFWWACMCRWGR-UHFFFAOYSA-N
XLogP6.54
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.07
LogP ≤ 56.54
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 N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide (CID 11249881) is N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide is C=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC.
What is the InChIKey of N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide?
The InChIKey is GMUFWWACMCRWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O3/c1-5-39-29-15-26-24(14-27(29)36-31(38)20(2)18-37(3)4)30(22(16-33)17-34-26)35-23-11-12-28(25(32)13-23)40-19-21-9-7-6-8-10-21/h6-15,17H,2,5,18-19H2,1,3-4H3,(H,34,35)(H,36,38).
What are the key properties of N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide?
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide has a molecular weight of 556.07 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-[(dimethylamino)methyl]prop-2-enamide is sourced from PubChem (CID 11249881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).