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

C62H84ClFN12O7 — CID 145220757

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

N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220757) has the molecular formula C62H84ClFN12O7 and a molecular weight of 1163.88 g/mol. Its IUPAC name is N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220757
• Molecular Formula: C62H84ClFN12O7
• Molecular Weight: 1163.88 g/mol
• Exact Mass: 1162.63
• IUPAC Name: N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCC3NCC(CN(C)CCCC(=O)Nc4cc5c(cc4OCC)NCC(C#N)C5Nc4ccc(OCC5CCCC(OC)N5)c(Cl)c4)CC3C)c(F)c1)C(C#N)CN2
• InChI: InChI=1S/C62H84ClFN12O7/c1-8-80-56-29-50-46(27-51(56)73-58(77)14-11-21-75(4)5)62(41(31-66)34-69-50)72-43-18-20-55(48(64)25-43)83-37-53-38(3)23-39(32-67-53)35-76(6)22-12-15-59(78)74-52-26-45-49(28-57(52)81-9-2)68-33-40(30-65)61(45)71-42-17-19-54(47(63)24-42)82-36-44-13-10-16-60(70-44)79-7/h17-20,24-29,38-41,44,53,60-62,67-72H,8-16,21-23,32-37H2,1-7H3,(H,73,77)(H,74,78)
• InChIKey: AGYXWKHVOZDTIP-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 230.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.88
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220757) is N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

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

The canonical SMILES for N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCC3NCC(CN(C)CCCC(=O)Nc4cc5c(cc4OCC)NCC(C#N)C5Nc4ccc(OCC5CCCC(OC)N5)c(Cl)c4)CC3C)c(F)c1)C(C#N)CN2.

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

The InChIKey is AGYXWKHVOZDTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H84ClFN12O7/c1-8-80-56-29-50-46(27-51(56)73-58(77)14-11-21-75(4)5)62(41(31-66)34-69-50)72-43-18-20-55(48(64)25-43)83-37-53-38(3)23-39(32-67-53)35-76(6)22-12-15-59(78)74-52-26-45-49(28-57(52)81-9-2)68-33-40(30-65)61(45)71-42-17-19-54(47(63)24-42)82-36-44-13-10-16-60(70-44)79-7/h17-20,24-29,38-41,44,53,60-62,67-72H,8-16,21-23,32-37H2,1-7H3,(H,73,77)(H,74,78).

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

N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 1163.88 g/mol, XLogP of 9.83, 27 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[5-[[[4-[[4-[3-chloro-4-[(6-methoxypiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]amino]-4-oxobutyl]-methylamino]methyl]-3-methylpiperidin-2-yl]methoxy]-3-fluoroanilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).