cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H28N2O5 — CID 2917369

IUPACcycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C24H28N2O5/c1-15-21(24(28)31-18-7-4-2-3-5-8-18)22(16-11-13-17(14-12-16)26(29)30)23-19(25-15)9-6-10-20(23)27/h11-14,18,22,25H,2-10H2,1H3
InChIKeyGRRVCBZWPAXGMS-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.83
Rot. Bonds4

About cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2917369) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2917369
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namecycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C24H28N2O5/c1-15-21(24(28)31-18-7-4-2-3-5-8-18)22(16-11-13-17(14-12-16)26(29)30)23-19(25-15)9-6-10-20(23)27/h11-14,18,22,25H,2-10H2,1H3
InChIKeyGRRVCBZWPAXGMS-UHFFFAOYSA-N
XLogP4.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.83
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

cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
cyclopentyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1015704
cyclohexyl 4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3751297
cyclopentyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855825
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855463
cyclohexyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847183
cyclopentyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2869602
cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51398929
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361271
cyclohexyl (4R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049477
cyclohexyl (4R)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349725
cyclohexyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981390

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2917369) is cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GRRVCBZWPAXGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15-21(24(28)31-18-7-4-2-3-5-8-18)22(16-11-13-17(14-12-16)26(29)30)23-19(25-15)9-6-10-20(23)27/h11-14,18,22,25H,2-10H2,1H3.
What are the key properties of cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2917369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).