N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
C93H101N21OS2 — CID 159975153
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCc1cocc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1cscc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1ncccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1sccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C24H26N6.C23H25N5O.2C23H25N5S/c25-14-21-18(8-5-12-26-21)15-30(16-23-28-19-9-1-2-10-20(19)29-23)22-11-3-6-17-7-4-13-27-24(17)22;24-11-17-14-29-15-18(17)12-28(13-22-26-19-7-1-2-8-20(19)27-22)21-9-3-5-16-6-4-10-25-23(16)21;24-13-21-17(10-12-29-21)14-28(15-22-26-18-7-1-2-8-19(18)27-22)20-9-3-5-16-6-4-11-25-23(16)20;24-11-17-14-29-15-18(17)12-28(13-22-26-19-7-1-2-8-20(19)27-22)21-9-3-5-16-6-4-10-25-23(16)21/h1-2,4-5,7-10,12-13,22H,3,6,11,14-16,25H2,(H,28,29);1-2,4,6-8,10,14-15,21H,3,5,9,11-13,24H2,(H,26,27);1-2,4,6-8,10-12,20H,3,5,9,13-15,24H2,(H,26,27);1-2,4,6-8,10,14-15,21H,3,5,9,11-13,24H2,(H,26,27)
InChIKeyOFBCEDKSGMONOU-UHFFFAOYSA-N
MW1593.11 g/mol
LogP17.10
Rot. Bonds24
About N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 159975153) has the molecular formula C93H101N21OS2 and a molecular weight of 1593.11 g/mol. Its IUPAC name is N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
Molecular Properties
| Compound Name | N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine |
|---|---|
| PubChem CID | 159975153 |
| Molecular Formula | C93H101N21OS2 |
| Molecular Weight | 1593.11 g/mol |
| Exact Mass | 1591.79 |
| IUPAC Name | N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine |
| SMILES | NCc1cocc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1cscc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1ncccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1sccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21 |
| InChI | InChI=1S/C24H26N6.C23H25N5O.2C23H25N5S/c25-14-21-18(8-5-12-26-21)15-30(16-23-28-19-9-1-2-10-20(19)29-23)22-11-3-6-17-7-4-13-27-24(17)22;24-11-17-14-29-15-18(17)12-28(13-22-26-19-7-1-2-8-20(19)27-22)21-9-3-5-16-6-4-10-25-23(16)21;24-13-21-17(10-12-29-21)14-28(15-22-26-18-7-1-2-8-19(18)27-22)20-9-3-5-16-6-4-11-25-23(16)20;24-11-17-14-29-15-18(17)12-28(13-22-26-19-7-1-2-8-20(19)27-22)21-9-3-5-16-6-4-10-25-23(16)21/h1-2,4-5,7-10,12-13,22H,3,6,11,14-16,25H2,(H,28,29);1-2,4,6-8,10,14-15,21H,3,5,9,11-13,24H2,(H,26,27);1-2,4,6-8,10-12,20H,3,5,9,13-15,24H2,(H,26,27);1-2,4,6-8,10,14-15,21H,3,5,9,11-13,24H2,(H,26,27) |
| InChIKey | OFBCEDKSGMONOU-UHFFFAOYSA-N |
| XLogP | 17.10 |
| TPSA | 309.35 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1593.11 |
| LogP ≤ 5 | 17.10 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 159975153) is N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is NCc1cocc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1cscc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1ncccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.NCc1sccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is OFBCEDKSGMONOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6.C23H25N5O.2C23H25N5S/c25-14-21-18(8-5-12-26-21)15-30(16-23-28-19-9-1-2-10-20(19)29-23)22-11-3-6-17-7-4-13-27-24(17)22;24-11-17-14-29-15-18(17)12-28(13-22-26-19-7-1-2-8-20(19)27-22)21-9-3-5-16-6-4-10-25-23(16)21;24-13-21-17(10-12-29-21)14-28(15-22-26-18-7-1-2-8-19(18)27-22)20-9-3-5-16-6-4-11-25-23(16)20;24-11-17-14-29-15-18(17)12-28(13-22-26-19-7-1-2-8-20(19)27-22)21-9-3-5-16-6-4-10-25-23(16)21/h1-2,4-5,7-10,12-13,22H,3,6,11,14-16,25H2,(H,28,29);1-2,4,6-8,10,14-15,21H,3,5,9,11-13,24H2,(H,26,27);1-2,4,6-8,10-12,20H,3,5,9,13-15,24H2,(H,26,27);1-2,4,6-8,10,14-15,21H,3,5,9,11-13,24H2,(H,26,27).
What are the key properties of N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 1593.11 g/mol, XLogP of 17.10, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)furan-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)-3-pyridinyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[2-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-[[4-(aminomethyl)thiophen-3-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 159975153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159975153 — identifiers, structure, computed properties (public domain)
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