N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

C32H33N7O3 — CID 145220439

IUPACN-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(C#N)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H33N7O3/c1-5-41-30-16-26-25(15-27(30)38-31(40)9-7-13-39(3)4)32(23(18-34)19-36-26)37-24-10-11-29(22(14-24)17-33)42-20-28-21(2)8-6-12-35-28/h6,8,10-12,14-16,19H,5,7,9,13,20H2,1-4H3,(H,36,37)(H,38,40)
InChIKeyRLHAHKGPLRVAOE-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.68
Rot. Bonds12

About N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220439) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID145220439
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC NameN-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(C#N)c3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C32H33N7O3/c1-5-41-30-16-26-25(15-27(30)38-31(40)9-7-13-39(3)4)32(23(18-34)19-36-26)37-24-10-11-29(22(14-24)17-33)42-20-28-21(2)8-6-12-35-28/h6,8,10-12,14-16,19H,5,7,9,13,20H2,1-4H3,(H,36,37)(H,38,40)
InChIKeyRLHAHKGPLRVAOE-UHFFFAOYSA-N
XLogP5.68
TPSA136.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220439) is N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(C#N)c3)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is RLHAHKGPLRVAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-5-41-30-16-26-25(15-27(30)38-31(40)9-7-13-39(3)4)32(23(18-34)19-36-26)37-24-10-11-29(22(14-24)17-33)42-20-28-21(2)8-6-12-35-28/h6,8,10-12,14-16,19H,5,7,9,13,20H2,1-4H3,(H,36,37)(H,38,40).
What are the key properties of N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 563.66 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[3-cyano-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).