About methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate (PubChem CID 164596563) has the molecular formula C40H41N5O4
and a molecular weight of 655.80 g/mol. Its IUPAC name is methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate |
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| PubChem CID | 164596563 |
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| Molecular Formula | C40H41N5O4 |
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| Molecular Weight | 655.80 g/mol |
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| Exact Mass | 655.32 |
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| IUPAC Name | methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate |
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| SMILES | COC(=O)c1nc2c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc3ccccc3c2n1Cc1ccc(CN2CCCC2)cc1 |
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| InChI | InChI=1S/C40H41N5O4/c1-47-32-18-14-29(15-19-32)25-44(26-30-16-20-33(48-2)21-17-30)38-36-37(34-8-4-5-9-35(34)41-38)45(39(42-36)40(46)49-3)27-31-12-10-28(11-13-31)24-43-22-6-7-23-43/h4-5,8-21H,6-7,22-27H2,1-3H3 |
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| InChIKey | UVGKRLCMSPTKIL-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 81.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 655.80 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
The IUPAC name of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate (CID 164596563) is methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
The canonical SMILES for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate is COC(=O)c1nc2c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)nc3ccccc3c2n1Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
The InChIKey is UVGKRLCMSPTKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O4/c1-47-32-18-14-29(15-19-32)25-44(26-30-16-20-33(48-2)21-17-30)38-36-37(34-8-4-5-9-35(34)41-38)45(39(42-36)40(46)49-3)27-31-12-10-28(11-13-31)24-43-22-6-7-23-43/h4-5,8-21H,6-7,22-27H2,1-3H3.
What are the key properties of methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate?
methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate has a molecular weight of 655.80 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis[(4-methoxyphenyl)methyl]amino]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate is sourced from PubChem (CID 164596563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).