N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

C65H78N12O6 — CID 145220517

About N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide

N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220517) has the molecular formula C65H78N12O6 and a molecular weight of 1123.42 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220517
• Molecular Formula: C65H78N12O6
• Molecular Weight: 1123.42 g/mol
• Exact Mass: 1122.62
• IUPAC Name: N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3cc(C)c(OCC4NCC(CN(C)CCCC(=O)Nc5cc6c(Nc7ccc(OCc8ncccc8C)cc7C)c(C#N)cnc6cc5OCC)CC4C)cc3C)c2cc1NC(=O)CCCN(C)C
• InChI: InChI=1S/C65H78N12O6/c1-11-80-60-30-53-49(64(46(32-66)35-70-53)74-51-20-19-48(25-42(51)5)82-38-57-40(3)16-13-21-68-57)28-55(60)73-63(79)18-15-23-77(10)37-45-24-41(4)58(69-34-45)39-83-59-27-43(6)52(26-44(59)7)75-65-47(33-67)36-71-54-31-61(81-12-2)56(29-50(54)65)72-62(78)17-14-22-76(8)9/h13,16,19-21,25-31,35-36,41,45,58,69H,11-12,14-15,17-18,22-24,34,37-39H2,1-10H3,(H,70,74)(H,71,75)(H,72,78)(H,73,79)
• InChIKey: HUGKBCKMNROCAP-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 223.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.42
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220517) is N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2ncc(C#N)c(Nc3cc(C)c(OCC4NCC(CN(C)CCCC(=O)Nc5cc6c(Nc7ccc(OCc8ncccc8C)cc7C)c(C#N)cnc6cc5OCC)CC4C)cc3C)c2cc1NC(=O)CCCN(C)C.

What is the InChIKey of N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is HUGKBCKMNROCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H78N12O6/c1-11-80-60-30-53-49(64(46(32-66)35-70-53)74-51-20-19-48(25-42(51)5)82-38-57-40(3)16-13-21-68-57)28-55(60)73-63(79)18-15-23-77(10)37-45-24-41(4)58(69-34-45)39-83-59-27-43(6)52(26-44(59)7)75-65-47(33-67)36-71-54-31-61(81-12-2)56(29-50(54)65)72-62(78)17-14-22-76(8)9/h13,16,19-21,25-31,35-36,41,45,58,69H,11-12,14-15,17-18,22-24,34,37-39H2,1-10H3,(H,70,74)(H,71,75)(H,72,78)(H,73,79).

What are the key properties of N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 1123.42 g/mol, XLogP of 11.64, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4-[4-[[5-[[[4-[[3-cyano-7-ethoxy-4-[2-methyl-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2,5-dimethylanilino]-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).