About N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 15989351) has the molecular formula C29H29ClN4O5
and a molecular weight of 549.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.
Molecular Properties
| Compound Name | N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide |
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| PubChem CID | 15989351 |
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| Molecular Formula | C29H29ClN4O5 |
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| Molecular Weight | 549.03 g/mol |
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| Exact Mass | 548.18 |
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| IUPAC Name | N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide |
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| SMILES | COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1 |
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| InChI | InChI=1S/C29H29ClN4O5/c1-39-22-11-8-10-21(17-22)32-27(36)19-34-25-14-5-3-12-23(25)28(37)33(29(34)38)16-7-6-15-26(35)31-18-20-9-2-4-13-24(20)30/h2-5,8-14,17H,6-7,15-16,18-19H2,1H3,(H,31,35)(H,32,36) |
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| InChIKey | AFBRUWRUQMDKEA-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 111.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.03 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 15989351) is N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The InChIKey is AFBRUWRUQMDKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-39-22-11-8-10-21(17-22)32-27(36)19-34-25-14-5-3-12-23(25)28(37)33(29(34)38)16-7-6-15-26(35)31-18-20-9-2-4-13-24(20)30/h2-5,8-14,17H,6-7,15-16,18-19H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 549.03 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 15989351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).