About [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate
[2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate (PubChem CID 139462460) has the molecular formula C31H34N4O7
and a molecular weight of 574.63 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate |
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| PubChem CID | 139462460 |
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| Molecular Formula | C31H34N4O7 |
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| Molecular Weight | 574.63 g/mol |
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| Exact Mass | 574.24 |
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| IUPAC Name | [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate |
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| SMILES | Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NC(=O)OCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1 |
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| InChI | InChI=1S/C31H34N4O7/c1-19-14-24-29(37)23-10-8-21(16-25(23)42-30(24)26(15-19)39-13-12-35(2)3)41-22-9-11-27(32-17-22)34-31(38)40-18-28(36)33-20-6-4-5-7-20/h8-11,14-17,20H,4-7,12-13,18H2,1-3H3,(H,33,36)(H,32,34,38) |
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| InChIKey | OLEVSZAHMLUKDW-UHFFFAOYSA-N |
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| XLogP | 4.99 |
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| TPSA | 132.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.63 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate (CID 139462460) is [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NC(=O)OCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate?
The InChIKey is OLEVSZAHMLUKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7/c1-19-14-24-29(37)23-10-8-21(16-25(23)42-30(24)26(15-19)39-13-12-35(2)3)41-22-9-11-27(32-17-22)34-31(38)40-18-28(36)33-20-6-4-5-7-20/h8-11,14-17,20H,4-7,12-13,18H2,1-3H3,(H,33,36)(H,32,34,38).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate?
[2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate has a molecular weight of 574.63 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate is sourced from PubChem (CID 139462460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).