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

C33H38N6O3 — CID 145220435

IUPACN-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(C)c3C)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C33H38N6O3/c1-7-41-31-17-27-25(16-28(31)37-32(40)11-9-15-39(5)6)33(24(18-34)19-36-27)38-26-12-13-30(23(4)22(26)3)42-20-29-21(2)10-8-14-35-29/h8,10,12-14,16-17,19H,7,9,11,15,20H2,1-6H3,(H,36,38)(H,37,40)
InChIKeyMKTCHPPLIFCWNX-UHFFFAOYSA-N
MW566.71 g/mol
LogP6.43
Rot. Bonds12

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

N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220435) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID145220435
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC NameN-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(C)c3C)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C33H38N6O3/c1-7-41-31-17-27-25(16-28(31)37-32(40)11-9-15-39(5)6)33(24(18-34)19-36-27)38-26-12-13-30(23(4)22(26)3)42-20-29-21(2)10-8-14-35-29/h8,10,12-14,16-17,19H,7,9,11,15,20H2,1-6H3,(H,36,38)(H,37,40)
InChIKeyMKTCHPPLIFCWNX-UHFFFAOYSA-N
XLogP6.43
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220435) is N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)c(C)c3C)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is MKTCHPPLIFCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-7-41-31-17-27-25(16-28(31)37-32(40)11-9-15-39(5)6)33(24(18-34)19-36-27)38-26-12-13-30(23(4)22(26)3)42-20-29-21(2)10-8-14-35-29/h8,10,12-14,16-17,19H,7,9,11,15,20H2,1-6H3,(H,36,38)(H,37,40).
What are the key properties of N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?
N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 566.71 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[2,3-dimethyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).