About tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235004) has the molecular formula C34H38ClFN4O3
and a molecular weight of 605.15 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate |
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| PubChem CID | 146235004 |
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| Molecular Formula | C34H38ClFN4O3 |
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| Molecular Weight | 605.15 g/mol |
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| Exact Mass | 604.26 |
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| IUPAC Name | tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate |
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| SMILES | COCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C |
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| InChI | InChI=1S/C34H38ClFN4O3/c1-21(2)22-11-7-8-12-23(22)29-28(20-42-6)37-32(39-15-17-40(18-16-39)33(41)43-34(3,4)5)25-19-26(35)30(38-31(25)29)24-13-9-10-14-27(24)36/h7-14,19,21H,15-18,20H2,1-6H3 |
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| InChIKey | OHEBJXPSYYPUQH-UHFFFAOYSA-N |
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| XLogP | 8.08 |
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| TPSA | 67.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.15 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235004) is tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is COCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C.
What is the InChIKey of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is OHEBJXPSYYPUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN4O3/c1-21(2)22-11-7-8-12-23(22)29-28(20-42-6)37-32(39-15-17-40(18-16-39)33(41)43-34(3,4)5)25-19-26(35)30(38-31(25)29)24-13-9-10-14-27(24)36/h7-14,19,21H,15-18,20H2,1-6H3.
What are the key properties of tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 605.15 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).