3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide

C58H51N11OS2 — CID 145036703

About 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 145036703) has the molecular formula C58H51N11OS2 and a molecular weight of 982.26 g/mol. Its IUPAC name is 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 145036703
• Molecular Formula: C58H51N11OS2
• Molecular Weight: 982.26 g/mol
• Exact Mass: 981.37
• IUPAC Name: 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1ccc(-c2cccc3[nH]c(-c4nn(C)c5c(-c6cc(C)sc6C6=CC=CNc7[nH]c(C8=CC(C)Nc9ccc(-c%10cnccc%10C)cc98)nc76)cc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)s1
• InChI: InChI=1S/C58H51N11OS2/c1-30(2)20-50(70)63-38-23-37(27-60-28-38)36-25-42(54-45(26-36)53(68-69(54)7)58-64-48-12-8-10-39(51(48)65-58)49-16-13-33(5)71-49)43-22-34(6)72-55(43)40-11-9-18-61-57-52(40)66-56(67-57)44-21-32(4)62-47-15-14-35(24-41(44)47)46-29-59-19-17-31(46)3/h8-19,21-30,32,61-62H,20H2,1-7H3,(H,63,70)(H,64,65)(H,66,67)
• InChIKey: AVJMDPGFFFZEIQ-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 154.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.26
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide (CID 145036703) is 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide is Cc1ccc(-c2cccc3[nH]c(-c4nn(C)c5c(-c6cc(C)sc6C6=CC=CNc7[nH]c(C8=CC(C)Nc9ccc(-c%10cnccc%10C)cc98)nc76)cc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)s1.

What is the InChIKey of 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide?

The InChIKey is AVJMDPGFFFZEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51N11OS2/c1-30(2)20-50(70)63-38-23-37(27-60-28-38)36-25-42(54-45(26-36)53(68-69(54)7)58-64-48-12-8-10-39(51(48)65-58)49-16-13-33(5)71-49)43-22-34(6)72-55(43)40-11-9-18-61-57-52(40)66-56(67-57)44-21-32(4)62-47-15-14-35(24-41(44)47)46-29-59-19-17-31(46)3/h8-19,21-30,32,61-62H,20H2,1-7H3,(H,63,70)(H,64,65)(H,66,67).

What are the key properties of 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide?

3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 982.26 g/mol, XLogP of 13.95, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[5-[1-methyl-7-[5-methyl-2-[2-[2-methyl-6-(4-methyl-3-pyridinyl)-1,2-dihydroquinolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 145036703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).