N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

C64H78Cl2N12O6 — CID 145220654

About N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220654) has the molecular formula C64H78Cl2N12O6 and a molecular weight of 1182.31 g/mol. Its IUPAC name is N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220654
• Molecular Formula: C64H78Cl2N12O6
• Molecular Weight: 1182.31 g/mol
• Exact Mass: 1180.55
• IUPAC Name: N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1cc(Cl)c(OCC3NCC(CN(C)CCCC(=O)Nc4cc5c(Nc6ccc(OCc7nc(C)ccc7C)cc6Cl)c(C#N)cnc5cc4OCC)CC3C)cc1C)C(C#N)CN2
• InChI: InChI=1S/C64H78Cl2N12O6/c1-10-81-59-28-52-46(63(43(30-67)33-70-52)75-50-19-18-45(24-48(50)65)83-37-57-38(3)16-17-41(6)72-57)25-54(59)74-62(80)15-13-21-78(9)35-42-22-39(4)56(69-32-42)36-84-58-23-40(5)51(27-49(58)66)76-64-44(31-68)34-71-53-29-60(82-11-2)55(26-47(53)64)73-61(79)14-12-20-77(7)8/h16-19,23-29,33,39,42,44,56,64,69,71,76H,10-15,20-22,32,34-37H2,1-9H3,(H,70,75)(H,73,79)(H,74,80)
• InChIKey: VIPASJYVLAJZTE-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 223.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1182.31
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220654) is N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1cc(Cl)c(OCC3NCC(CN(C)CCCC(=O)Nc4cc5c(Nc6ccc(OCc7nc(C)ccc7C)cc6Cl)c(C#N)cnc5cc4OCC)CC3C)cc1C)C(C#N)CN2.

What is the InChIKey of N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is VIPASJYVLAJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78Cl2N12O6/c1-10-81-59-28-52-46(63(43(30-67)33-70-52)75-50-19-18-45(24-48(50)65)83-37-57-38(3)16-17-41(6)72-57)25-54(59)74-62(80)15-13-21-78(9)35-42-22-39(4)56(69-32-42)36-84-58-23-40(5)51(27-49(58)66)76-64-44(31-68)34-71-53-29-60(82-11-2)55(26-47(53)64)73-61(79)14-12-20-77(7)8/h16-19,23-29,33,39,42,44,56,64,69,71,76H,10-15,20-22,32,34-37H2,1-9H3,(H,70,75)(H,73,79)(H,74,80).

What are the key properties of N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 1182.31 g/mol, XLogP of 12.20, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-chloro-4-[[5-[[[4-[[4-[2-chloro-4-[(3,6-dimethyl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-2-methylanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).