4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C22H22N4O5 — CID 135857848

IUPAC4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O5/c1-14-8-9-15(11-19(14)26(29)30)22(28)25(12-16-5-4-10-31-16)13-20-23-18-7-3-2-6-17(18)21(27)24-20/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3,(H,23,24,27)/t16-/m1/s1
InChIKeyWNJZMJJPPFTHSQ-MRXNPFEDSA-N
MW422.44 g/mol
LogP2.96
Rot. Bonds6

About 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135857848) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135857848
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O5/c1-14-8-9-15(11-19(14)26(29)30)22(28)25(12-16-5-4-10-31-16)13-20-23-18-7-3-2-6-17(18)21(27)24-20/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3,(H,23,24,27)/t16-/m1/s1
InChIKeyWNJZMJJPPFTHSQ-MRXNPFEDSA-N
XLogP2.96
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135888215
5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
3-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722369
3-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135715107
2-(3,4-dimethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135722333
3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 135875296
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135843421
3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-2-carboxamide
CID 135920659
N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrazine-2-carboxamide
CID 135758858
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
4-(cyclopropylamino)-N-ethyl-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821149

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135857848) is 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is Cc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is WNJZMJJPPFTHSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14-8-9-15(11-19(14)26(29)30)22(28)25(12-16-5-4-10-31-16)13-20-23-18-7-3-2-6-17(18)21(27)24-20/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3,(H,23,24,27)/t16-/m1/s1.
What are the key properties of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 422.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135857848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).