N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

C30H32N6O3 — CID 145220457

IUPACN-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C30H32N6O3/c1-4-38-28-17-26-25(16-27(28)35-29(37)9-7-15-36(2)3)30(21(18-31)19-33-26)34-22-10-12-24(13-11-22)39-20-23-8-5-6-14-32-23/h5-6,8,10-14,16-17,19H,4,7,9,15,20H2,1-3H3,(H,33,34)(H,35,37)
InChIKeyWMDUVCIIWHKIGS-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.50
Rot. Bonds12

About N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220457) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID145220457
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC NameN-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)CCCN(C)C
InChIInChI=1S/C30H32N6O3/c1-4-38-28-17-26-25(16-27(28)35-29(37)9-7-15-36(2)3)30(21(18-31)19-33-26)34-22-10-12-24(13-11-22)39-20-23-8-5-6-14-32-23/h5-6,8,10-14,16-17,19H,4,7,9,15,20H2,1-3H3,(H,33,34)(H,35,37)
InChIKeyWMDUVCIIWHKIGS-UHFFFAOYSA-N
XLogP5.50
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220457) is N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)cc3)c2cc1NC(=O)CCCN(C)C.
What is the InChIKey of N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is WMDUVCIIWHKIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-4-38-28-17-26-25(16-27(28)35-29(37)9-7-15-36(2)3)30(21(18-31)19-33-26)34-22-10-12-24(13-11-22)39-20-23-8-5-6-14-32-23/h5-6,8,10-14,16-17,19H,4,7,9,15,20H2,1-3H3,(H,33,34)(H,35,37).
What are the key properties of N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?
N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 524.63 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7-ethoxy-4-[4-(pyridin-2-ylmethoxy)anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).