3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C26H30N2O7 — CID 51406562

IUPAC3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N2O7/c1-13-9-10-16(12-19(13)28(32)33)22-21(26(31)35-17-7-5-6-8-17)15(3)27-18-11-14(2)20(25(30)34-4)24(29)23(18)22/h9-10,12,14,17,20,22,27H,5-8,11H2,1-4H3/t14-,20-,22+/m0/s1
InChIKeyPBIHWTVEZMXLCL-PRPYNDMISA-N
MW482.53 g/mol
LogP4.00
Rot. Bonds5

About 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51406562) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51406562
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N2O7/c1-13-9-10-16(12-19(13)28(32)33)22-21(26(31)35-17-7-5-6-8-17)15(3)27-18-11-14(2)20(25(30)34-4)24(29)23(18)22/h9-10,12,14,17,20,22,27H,5-8,11H2,1-4H3/t14-,20-,22+/m0/s1
InChIKeyPBIHWTVEZMXLCL-PRPYNDMISA-N
XLogP4.00
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-(2-methoxyethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98327016
3-O-cycloheptyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559511
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048956
3-O-cyclopentyl 6-O-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2959999
3-O-cyclopentyl 6-O-methyl (4S,6R,7R)-4-(3,4-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406582
3-O-cyclopentyl 6-O-methyl (4R,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406733
3-O-cyclohexyl 6-O-methyl (4S,6R,7S)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406728
3-O-cyclopentyl 6-O-methyl (4S,6R,7R)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406614
3-O-cyclopentyl 6-O-methyl (4S,6R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407170
3-O-cyclohexyl 6-O-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5127297
3-O-cyclopentyl 6-O-methyl (4R,6S,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28906271
3-O-cyclopentyl 6-O-methyl (4S,6R,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407135

Frequently Asked Questions

What is the IUPAC name of 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51406562) is 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is PBIHWTVEZMXLCL-PRPYNDMISA-N. The full InChI is InChI=1S/C26H30N2O7/c1-13-9-10-16(12-19(13)28(32)33)22-21(26(31)35-17-7-5-6-8-17)15(3)27-18-11-14(2)20(25(30)34-4)24(29)23(18)22/h9-10,12,14,17,20,22,27H,5-8,11H2,1-4H3/t14-,20-,22+/m0/s1.
What are the key properties of 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 482.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51406562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).