(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H30N4O5 — CID 126151334

IUPAC(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H30N4O5/c1-28(2)14-23-26(24(33)15-28)25(22(16-29)27(30)31(23)11-12-36-3)19-7-9-21(10-8-19)37-17-18-5-4-6-20(13-18)32(34)35/h4-10,13,25H,11-12,14-15,17,30H2,1-3H3/t25-/m1/s1
InChIKeyPCXUZAOZNLQISS-RUZDIDTESA-N
MW502.57 g/mol
LogP4.56
Rot. Bonds8

About (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126151334) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID126151334
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOCCN1C(N)=C(C#N)[C@@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C28H30N4O5/c1-28(2)14-23-26(24(33)15-28)25(22(16-29)27(30)31(23)11-12-36-3)19-7-9-21(10-8-19)37-17-18-5-4-6-20(13-18)32(34)35/h4-10,13,25H,11-12,14-15,17,30H2,1-3H3/t25-/m1/s1
InChIKeyPCXUZAOZNLQISS-RUZDIDTESA-N
XLogP4.56
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126151334) is (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is PCXUZAOZNLQISS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N4O5/c1-28(2)14-23-26(24(33)15-28)25(22(16-29)27(30)31(23)11-12-36-3)19-7-9-21(10-8-19)37-17-18-5-4-6-20(13-18)32(34)35/h4-10,13,25H,11-12,14-15,17,30H2,1-3H3/t25-/m1/s1.
What are the key properties of (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 502.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126151334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).