(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
C125H166N24S — CID 158330442
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCCN1CCN(CCCN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)CC1.c1cnc(CN(CCCN2CCCCC2)[C@H]2CCCc3cccnc32)nc1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1cc2ccccc2cn1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nc2ccccc2[nH]1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nc2ccccc2s1
InChIInChI=1S/C27H34N4.C26H36N6.C25H33N5.C25H32N4S.C22H31N5/c1-4-15-30(16-5-1)17-8-18-31(26-13-6-11-22-12-7-14-28-27(22)26)21-25-19-23-9-2-3-10-24(23)20-29-25;1-2-30-16-18-31(19-17-30)14-7-15-32(20-25-28-22-10-3-4-11-23(22)29-25)24-12-5-8-21-9-6-13-27-26(21)24;1-4-15-29(16-5-1)17-8-18-30(19-24-27-21-11-2-3-12-22(21)28-24)23-13-6-9-20-10-7-14-26-25(20)23;1-4-15-28(16-5-1)17-8-18-29(19-24-27-21-11-2-3-13-23(21)30-24)22-12-6-9-20-10-7-14-26-25(20)22;1-2-14-26(15-3-1)16-7-17-27(18-21-23-12-6-13-24-21)20-10-4-8-19-9-5-11-25-22(19)20/h2-3,7,9-10,12,14,19-20,26H,1,4-6,8,11,13,15-18,21H2;3-4,6,9-11,13,24H,2,5,7-8,12,14-20H2,1H3,(H,28,29);2-3,7,10-12,14,23H,1,4-6,8-9,13,15-19H2,(H,27,28);2-3,7,10-11,13-14,22H,1,4-6,8-9,12,15-19H2;5-6,9,11-13,20H,1-4,7-8,10,14-18H2/t26-;24-;23-;22-;20-/m00000/s1
InChIKeyGPYAOKWTJWQQFT-HRZVDTSNSA-N
MW2036.94 g/mol
LogP23.04
Rot. Bonds36
About (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 158330442) has the molecular formula C125H166N24S and a molecular weight of 2036.94 g/mol. Its IUPAC name is (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
Molecular Properties
| Compound Name | (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine |
|---|---|
| PubChem CID | 158330442 |
| Molecular Formula | C125H166N24S |
| Molecular Weight | 2036.94 g/mol |
| Exact Mass | 2035.34 |
| IUPAC Name | (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine |
| SMILES | CCN1CCN(CCCN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)CC1.c1cnc(CN(CCCN2CCCCC2)[C@H]2CCCc3cccnc32)nc1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1cc2ccccc2cn1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nc2ccccc2[nH]1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nc2ccccc2s1 |
| InChI | InChI=1S/C27H34N4.C26H36N6.C25H33N5.C25H32N4S.C22H31N5/c1-4-15-30(16-5-1)17-8-18-31(26-13-6-11-22-12-7-14-28-27(22)26)21-25-19-23-9-2-3-10-24(23)20-29-25;1-2-30-16-18-31(19-17-30)14-7-15-32(20-25-28-22-10-3-4-11-23(22)29-25)24-12-5-8-21-9-6-13-27-26(21)24;1-4-15-29(16-5-1)17-8-18-30(19-24-27-21-11-2-3-12-22(21)28-24)23-13-6-9-20-10-7-14-26-25(20)23;1-4-15-28(16-5-1)17-8-18-29(19-24-27-21-11-2-3-13-23(21)30-24)22-12-6-9-20-10-7-14-26-25(20)22;1-2-14-26(15-3-1)16-7-17-27(18-21-23-12-6-13-24-21)20-10-4-8-19-9-5-11-25-22(19)20/h2-3,7,9-10,12,14,19-20,26H,1,4-6,8,11,13,15-18,21H2;3-4,6,9-11,13,24H,2,5,7-8,12,14-20H2,1H3,(H,28,29);2-3,7,10-12,14,23H,1,4-6,8-9,13,15-19H2,(H,27,28);2-3,7,10-11,13-14,22H,1,4-6,8-9,12,15-19H2;5-6,9,11-13,20H,1-4,7-8,10,14-18H2/t26-;24-;23-;22-;20-/m00000/s1 |
| InChIKey | GPYAOKWTJWQQFT-HRZVDTSNSA-N |
| XLogP | 23.04 |
| TPSA | 209.01 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2036.94 |
| LogP ≤ 5 | 23.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 158330442) is (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is CCN1CCN(CCCN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)CC1.c1cnc(CN(CCCN2CCCCC2)[C@H]2CCCc3cccnc32)nc1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1cc2ccccc2cn1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nc2ccccc2[nH]1.c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCCCC1)Cc1nc2ccccc2s1.
What is the InChIKey of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is GPYAOKWTJWQQFT-HRZVDTSNSA-N. The full InChI is InChI=1S/C27H34N4.C26H36N6.C25H33N5.C25H32N4S.C22H31N5/c1-4-15-30(16-5-1)17-8-18-31(26-13-6-11-22-12-7-14-28-27(22)26)21-25-19-23-9-2-3-10-24(23)20-29-25;1-2-30-16-18-31(19-17-30)14-7-15-32(20-25-28-22-10-3-4-11-23(22)29-25)24-12-5-8-21-9-6-13-27-26(21)24;1-4-15-29(16-5-1)17-8-18-30(19-24-27-21-11-2-3-12-22(21)28-24)23-13-6-9-20-10-7-14-26-25(20)23;1-4-15-28(16-5-1)17-8-18-29(19-24-27-21-11-2-3-13-23(21)30-24)22-12-6-9-20-10-7-14-26-25(20)22;1-2-14-26(15-3-1)16-7-17-27(18-21-23-12-6-13-24-21)20-10-4-8-19-9-5-11-25-22(19)20/h2-3,7,9-10,12,14,19-20,26H,1,4-6,8,11,13,15-18,21H2;3-4,6,9-11,13,24H,2,5,7-8,12,14-20H2,1H3,(H,28,29);2-3,7,10-12,14,23H,1,4-6,8-9,13,15-19H2,(H,27,28);2-3,7,10-11,13-14,22H,1,4-6,8-9,12,15-19H2;5-6,9,11-13,20H,1-4,7-8,10,14-18H2/t26-;24-;23-;22-;20-/m00000/s1.
What are the key properties of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 2036.94 g/mol, XLogP of 23.04, 36 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(1,3-benzothiazol-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(isoquinolin-3-ylmethyl)-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine;(8S)-N-(3-piperidin-1-ylpropyl)-N-(pyrimidin-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 158330442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158330442 — identifiers, structure, computed properties (public domain)
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