About [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 173125221) has the molecular formula C28H31N5O5
and a molecular weight of 517.59 g/mol. Its IUPAC name is [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid.
Molecular Properties
| Compound Name | [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid |
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| PubChem CID | 173125221 |
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| Molecular Formula | C28H31N5O5 |
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| Molecular Weight | 517.59 g/mol |
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| Exact Mass | 517.23 |
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| IUPAC Name | [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid |
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| SMILES | O=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)nc1)NOC1CCCCO1 |
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| InChI | InChI=1S/C28H31N5O5/c34-26(31-38-27-7-3-4-16-37-27)13-9-20-8-12-25(29-17-20)33(28(35)36)23-14-15-32(19-23)18-22-11-10-21-5-1-2-6-24(21)30-22/h1-2,5-6,8-13,17,23,27H,3-4,7,14-16,18-19H2,(H,31,34)(H,35,36)/t23-,27?/m1/s1 |
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| InChIKey | FKFUNJBPNJZRPX-BRIWLPCBSA-N |
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| XLogP | 3.98 |
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| TPSA | 117.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.59 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid (CID 173125221) is [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid is O=C(C=Cc1ccc(N(C(=O)O)[C@@H]2CCN(Cc3ccc4ccccc4n3)C2)nc1)NOC1CCCCO1.
What is the InChIKey of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is FKFUNJBPNJZRPX-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H31N5O5/c34-26(31-38-27-7-3-4-16-37-27)13-9-20-8-12-25(29-17-20)33(28(35)36)23-14-15-32(19-23)18-22-11-10-21-5-1-2-6-24(21)30-22/h1-2,5-6,8-13,17,23,27H,3-4,7,14-16,18-19H2,(H,31,34)(H,35,36)/t23-,27?/m1/s1.
What are the key properties of [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid?
[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 517.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]-[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 173125221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).