About pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70654753) has the molecular formula C30H32N6O4
and a molecular weight of 540.62 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate |
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| PubChem CID | 70654753 |
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| Molecular Formula | C30H32N6O4 |
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| Molecular Weight | 540.62 g/mol |
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| Exact Mass | 540.25 |
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| IUPAC Name | pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate |
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| SMILES | O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)OCc1cccnc1 |
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| InChI | InChI=1S/C30H32N6O4/c37-29(25-9-11-26(12-10-25)39-17-16-36-14-1-2-15-36)33-28-18-27(34-35-28)24-7-5-22(6-8-24)20-32-30(38)40-21-23-4-3-13-31-19-23/h3-13,18-19H,1-2,14-17,20-21H2,(H,32,38)(H2,33,34,35,37) |
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| InChIKey | QSHCYUWYCJJVRK-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 121.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.62 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70654753) is pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is QSHCYUWYCJJVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c37-29(25-9-11-26(12-10-25)39-17-16-36-14-1-2-15-36)33-28-18-27(34-35-28)24-7-5-22(6-8-24)20-32-30(38)40-21-23-4-3-13-31-19-23/h3-13,18-19H,1-2,14-17,20-21H2,(H,32,38)(H2,33,34,35,37).
What are the key properties of pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 540.62 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70654753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).