About methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate
methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate (PubChem CID 15947926) has the molecular formula C31H35N5O5
and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate |
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| PubChem CID | 15947926 |
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| Molecular Formula | C31H35N5O5 |
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| Molecular Weight | 557.65 g/mol |
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| Exact Mass | 557.26 |
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| IUPAC Name | methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate |
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| SMILES | CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C |
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| InChI | InChI=1S/C31H35N5O5/c1-5-40-27-17-22(9-12-26(27)41-19(2)3)28(35-24-10-11-25-21(16-24)13-14-33-29(25)32)30(37)34-18-20-7-6-8-23(15-20)36-31(38)39-4/h6-17,19,28,35H,5,18H2,1-4H3,(H2,32,33)(H,34,37)(H,36,38) |
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| InChIKey | BWEOJIQOGIMVLP-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 136.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.65 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate (CID 15947926) is methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C.
What is the InChIKey of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate?
The InChIKey is BWEOJIQOGIMVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-5-40-27-17-22(9-12-26(27)41-19(2)3)28(35-24-10-11-25-21(16-24)13-14-33-29(25)32)30(37)34-18-20-7-6-8-23(15-20)36-31(38)39-4/h6-17,19,28,35H,5,18H2,1-4H3,(H2,32,33)(H,34,37)(H,36,38).
What are the key properties of methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate?
methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 5.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 15947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).