3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide

C23H25N5O4 — CID 135962139

IUPAC3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O4/c1-15(2)27(14-21-24-18-8-4-3-7-17(18)22(29)25-21)23(30)16-9-10-19(20(13-16)28(31)32)26-11-5-6-12-26/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,24,25,29)
InChIKeyMSRSQPAXHATTEJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.48
Rot. Bonds6

About 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide (PubChem CID 135962139) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
PubChem CID135962139
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O4/c1-15(2)27(14-21-24-18-8-4-3-7-17(18)22(29)25-21)23(30)16-9-10-19(20(13-16)28(31)32)26-11-5-6-12-26/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,24,25,29)
InChIKeyMSRSQPAXHATTEJ-UHFFFAOYSA-N
XLogP3.48
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.48
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

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 135583465
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 137296684
3-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135722195
N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 112794177
4-tert-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135962244
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylfuran-3-carboxamide
CID 137316111
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-6-propan-2-yloxypyridine-3-carboxamide
CID 135973705
4-(methoxymethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 137294556
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 137305204
3-(difluoromethoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135962295
4-(carbamoylamino)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 137287776
N-ethyl-4-(3-methylbutylsulfanyl)-3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 137309633

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide (CID 135962139) is 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide is CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
The InChIKey is MSRSQPAXHATTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-15(2)27(14-21-24-18-8-4-3-7-17(18)22(29)25-21)23(30)16-9-10-19(20(13-16)28(31)32)26-11-5-6-12-26/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,24,25,29).
What are the key properties of 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide has a molecular weight of 435.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 135962139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).