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

C32H36N6O3 — CID 145220722

IUPACN-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide

SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3C)c2cc1NC(=O)CCCN(C)C

InChIInChI=1S/C32H36N6O3/c1-6-40-30-17-27-25(16-28(30)36-31(39)10-8-14-38(4)5)32(23(18-33)19-35-27)37-26-12-11-24(15-22(26)3)41-20-29-21(2)9-7-13-34-29/h7,9,11-13,15-17,19H,6,8,10,14,20H2,1-5H3,(H,35,37)(H,36,39)

InChIKeyRIBQOSJJDUEEMV-UHFFFAOYSA-N

MW552.68 g/mol

LogP6.12

Rot. Bonds12

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

N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220722) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound Name	N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID	145220722
Molecular Formula	C32H36N6O3
Molecular Weight	552.68 g/mol
Exact Mass	552.28
IUPAC Name	N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
SMILES	CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3C)c2cc1NC(=O)CCCN(C)C
InChI	InChI=1S/C32H36N6O3/c1-6-40-30-17-27-25(16-28(30)36-31(39)10-8-14-38(4)5)32(23(18-33)19-35-27)37-26-12-11-24(15-22(26)3)41-20-29-21(2)9-7-13-34-29/h7,9,11-13,15-17,19H,6,8,10,14,20H2,1-5H3,(H,35,37)(H,36,39)
InChIKey	RIBQOSJJDUEEMV-UHFFFAOYSA-N
XLogP	6.12
TPSA	112.40 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220722) is N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4C)cc3C)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is RIBQOSJJDUEEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-6-40-30-17-27-25(16-28(30)36-31(39)10-8-14-38(4)5)32(23(18-33)19-35-27)37-26-12-11-24(15-22(26)3)41-20-29-21(2)9-7-13-34-29/h7,9,11-13,15-17,19H,6,8,10,14,20H2,1-5H3,(H,35,37)(H,36,39).

What are the key properties of N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide?

N-[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 552.68 g/mol, XLogP of 6.12, 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-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).