About N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 22888446) has the molecular formula C33H42N4O5S
and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
Molecular Properties
| Compound Name | N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide |
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| PubChem CID | 22888446 |
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| Molecular Formula | C33H42N4O5S |
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| Molecular Weight | 606.79 g/mol |
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| Exact Mass | 606.29 |
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| IUPAC Name | N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide |
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| SMILES | CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)C(NS(C)(=O)=O)c1ccccc1)C(C)C |
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| InChI | InChI=1S/C33H42N4O5S/c1-23(2)36(24(3)4)21-19-34-32(38)31-29-17-16-28(42-27-14-10-7-11-15-27)22-26(29)18-20-37(31)33(39)30(35-43(5,40)41)25-12-8-6-9-13-25/h6-17,22-24,30-31,35H,18-21H2,1-5H3,(H,34,38) |
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| InChIKey | MGSMIQYBEUCCRV-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 108.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 606.79 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 22888446) is N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C)N(CCNC(=O)C1c2ccc(Oc3ccccc3)cc2CCN1C(=O)C(NS(C)(=O)=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is MGSMIQYBEUCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O5S/c1-23(2)36(24(3)4)21-19-34-32(38)31-29-17-16-28(42-27-14-10-7-11-15-27)22-26(29)18-20-37(31)33(39)30(35-43(5,40)41)25-12-8-6-9-13-25/h6-17,22-24,30-31,35H,18-21H2,1-5H3,(H,34,38).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 606.79 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(methanesulfonamido)-2-phenylacetyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 22888446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).