(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate

C23H17N4O4- — CID 2056663

IUPAC(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
SMILESO=C([O-])C[C@@H](Nc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-21(29)14-20(15-7-3-1-4-8-15)25-23-24-19-12-11-17(27(30)31)13-18(19)22(26-23)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,28,29)(H,24,25,26)/p-1/t20-/m1/s1
InChIKeyRWOMTKFEFCKWPY-HXUWFJFHSA-M
MW413.41 g/mol
LogP3.50
Rot. Bonds7

About (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate

(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate (PubChem CID 2056663) has the molecular formula C23H17N4O4- and a molecular weight of 413.41 g/mol. Its IUPAC name is (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
PubChem CID2056663
Molecular FormulaC23H17N4O4-
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC Name(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
SMILESO=C([O-])C[C@@H](Nc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1)c1ccccc1
InChIInChI=1S/C23H18N4O4/c28-21(29)14-20(15-7-3-1-4-8-15)25-23-24-19-12-11-17(27(30)31)13-18(19)22(26-23)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,28,29)(H,24,25,26)/p-1/t20-/m1/s1
InChIKeyRWOMTKFEFCKWPY-HXUWFJFHSA-M
XLogP3.50
TPSA121.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.50
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

(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
CID 1420256
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
(2S)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 929491
[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone
CID 23735046
1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
CID 4755551
6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
CID 7109158
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate?
The IUPAC name of (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate (CID 2056663) is (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate.
What is the SMILES notation for (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate?
The canonical SMILES for (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate is O=C([O-])C[C@@H](Nc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1)c1ccccc1.
What is the InChIKey of (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate?
The InChIKey is RWOMTKFEFCKWPY-HXUWFJFHSA-M. The full InChI is InChI=1S/C23H18N4O4/c28-21(29)14-20(15-7-3-1-4-8-15)25-23-24-19-12-11-17(27(30)31)13-18(19)22(26-23)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,28,29)(H,24,25,26)/p-1/t20-/m1/s1.
What are the key properties of (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate?
(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate has a molecular weight of 413.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate is sourced from PubChem (CID 2056663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).