About [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
[2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 70696078) has the molecular formula C35H38N6O4
and a molecular weight of 606.73 g/mol. Its IUPAC name is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
Molecular Properties
| Compound Name | [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate |
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| PubChem CID | 70696078 |
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| Molecular Formula | C35H38N6O4 |
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| Molecular Weight | 606.73 g/mol |
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| Exact Mass | 606.30 |
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| IUPAC Name | [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate |
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| SMILES | Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCOCC3)ccn2)cc2cn[nH]c12 |
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| InChI | InChI=1S/C35H38N6O4/c1-23-16-25(17-28-21-37-39-33(23)28)19-32(31-18-24(6-9-36-31)22-40-12-14-44-15-13-40)45-35(43)41-10-7-26(8-11-41)29-20-27-4-2-3-5-30(27)38-34(29)42/h2-6,9,16-18,20-21,26,32H,7-8,10-15,19,22H2,1H3,(H,37,39)(H,38,42) |
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| InChIKey | KHJPBNRCLIOCCW-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 116.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.73 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 70696078) is [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(CN3CCOCC3)ccn2)cc2cn[nH]c12.
What is the InChIKey of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is KHJPBNRCLIOCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-23-16-25(17-28-21-37-39-33(23)28)19-32(31-18-24(6-9-36-31)22-40-12-14-44-15-13-40)45-35(43)41-10-7-26(8-11-41)29-20-27-4-2-3-5-30(27)38-34(29)42/h2-6,9,16-18,20-21,26,32H,7-8,10-15,19,22H2,1H3,(H,37,39)(H,38,42).
What are the key properties of [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 606.73 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methyl-1H-indazol-5-yl)-1-[4-(morpholin-4-ylmethyl)-2-pyridinyl]ethyl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70696078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).