About 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide
5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide (PubChem CID 135217999) has the molecular formula C32H42N6O
and a molecular weight of 526.73 g/mol. Its IUPAC name is 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide.
Molecular Properties
| Compound Name | 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide |
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| PubChem CID | 135217999 |
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| Molecular Formula | C32H42N6O |
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| Molecular Weight | 526.73 g/mol |
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| Exact Mass | 526.34 |
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| IUPAC Name | 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide |
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| SMILES | CCC1C=CNc2c(C(N)=O)c(N(C)CCN3CCCC3)cc(-c3ccc4c(c3)ncn4C3CCCCC3)c21 |
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| InChI | InChI=1S/C32H42N6O/c1-3-22-13-14-34-31-29(22)25(20-28(30(31)32(33)39)36(2)17-18-37-15-7-8-16-37)23-11-12-27-26(19-23)35-21-38(27)24-9-5-4-6-10-24/h11-14,19-22,24,34H,3-10,15-18H2,1-2H3,(H2,33,39) |
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| InChIKey | NVVRMRUEWVDUKG-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 79.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.73 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide?
The IUPAC name of 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide (CID 135217999) is 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide.
What is the SMILES notation for 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide?
The canonical SMILES for 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide is CCC1C=CNc2c(C(N)=O)c(N(C)CCN3CCCC3)cc(-c3ccc4c(c3)ncn4C3CCCCC3)c21.
What is the InChIKey of 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide?
The InChIKey is NVVRMRUEWVDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O/c1-3-22-13-14-34-31-29(22)25(20-28(30(31)32(33)39)36(2)17-18-37-15-7-8-16-37)23-11-12-27-26(19-23)35-21-38(27)24-9-5-4-6-10-24/h11-14,19-22,24,34H,3-10,15-18H2,1-2H3,(H2,33,39).
What are the key properties of 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide?
5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide has a molecular weight of 526.73 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexylbenzimidazol-5-yl)-4-ethyl-7-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,4-dihydroquinoline-8-carboxamide is sourced from PubChem (CID 135217999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).