(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate

C21H19ClN4O5 — CID 135729865

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19ClN4O5/c22-14-5-6-15-16(11-14)23-19(24-20(15)27)12-31-21(28)13-4-7-17(18(10-13)26(29)30)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9,12H2,(H,23,24,27)
InChIKeyDCDMBANSCMAVLA-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.83
Rot. Bonds5

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 135729865) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID135729865
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19ClN4O5/c22-14-5-6-15-16(11-14)23-19(24-20(15)27)12-31-21(28)13-4-7-17(18(10-13)26(29)30)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9,12H2,(H,23,24,27)
InChIKeyDCDMBANSCMAVLA-UHFFFAOYSA-N
XLogP3.83
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 135730046
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
3-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 135962139
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 135583465
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5024017
1,3-benzoxazol-2-ylmethyl 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9327415
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 4814604

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate (CID 135729865) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is DCDMBANSCMAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c22-14-5-6-15-16(11-14)23-19(24-20(15)27)12-31-21(28)13-4-7-17(18(10-13)26(29)30)25-8-2-1-3-9-25/h4-7,10-11H,1-3,8-9,12H2,(H,23,24,27).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 442.86 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 135729865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).