4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C70H72N16S2 — CID 138714017

About 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 138714017) has the molecular formula C70H72N16S2 and a molecular weight of 1201.59 g/mol. Its IUPAC name is 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 138714017
• Molecular Formula: C70H72N16S2
• Molecular Weight: 1201.59 g/mol
• Exact Mass: 1200.56
• IUPAC Name: 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: NCc1cscc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2c(-c3ccc4nc(CN(Cc5ccsc5CN)C5CCCc6c(-c7ccc8nc(CN(Cc9cccnc9CN)C9CCCc%10cccnc%109)[nH]c8c7)ccnc65)[nH]c4c3)ccnc21
• InChI: InChI=1S/C70H72N16S2/c71-32-48-41-87-42-49(48)37-86(38-65-78-54-13-1-2-14-55(54)79-65)63-17-5-12-53-51(23-28-77-70(53)63)45-19-21-57-59(31-45)83-67(81-57)40-85(36-47-24-29-88-64(47)34-73)62-16-4-11-52-50(22-27-76-69(52)62)44-18-20-56-58(30-44)82-66(80-56)39-84(35-46-10-7-25-74-60(46)33-72)61-15-3-8-43-9-6-26-75-68(43)61/h1-2,6-7,9-10,13-14,18-31,41-42,61-63H,3-5,8,11-12,15-17,32-40,71-73H2,(H,78,79)(H,80,82)(H,81,83)
• InChIKey: UDXDJHGOQFYNLL-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 225.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.59
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 138714017) is 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is NCc1cscc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2c(-c3ccc4nc(CN(Cc5ccsc5CN)C5CCCc6c(-c7ccc8nc(CN(Cc9cccnc9CN)C9CCCc%10cccnc%109)[nH]c8c7)ccnc65)[nH]c4c3)ccnc21.

What is the InChIKey of 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is UDXDJHGOQFYNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72N16S2/c71-32-48-41-87-42-49(48)37-86(38-65-78-54-13-1-2-14-55(54)79-65)63-17-5-12-53-51(23-28-77-70(53)63)45-19-21-57-59(31-45)83-67(81-57)40-85(36-47-24-29-88-64(47)34-73)62-16-4-11-52-50(22-27-76-69(52)62)44-18-20-56-58(30-44)82-66(80-56)39-84(35-46-10-7-25-74-60(46)33-72)61-15-3-8-43-9-6-26-75-68(43)61/h1-2,6-7,9-10,13-14,18-31,41-42,61-63H,3-5,8,11-12,15-17,32-40,71-73H2,(H,78,79)(H,80,82)(H,81,83).

What are the key properties of 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 1201.59 g/mol, XLogP of 12.97, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[[2-(aminomethyl)-3-pyridinyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]-N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-[[6-[8-[[4-(aminomethyl)thiophen-3-yl]methyl-(1H-benzimidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-4-yl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 138714017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).