cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H33NO5 — CID 2916577

IUPACcycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)C(c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C29H33NO5/c1-17-24(28(33)35-18-10-6-4-5-7-11-18)25(26-21(30-17)14-29(2,3)15-22(26)31)20-16-34-23-13-9-8-12-19(23)27(20)32/h8-9,12-13,16,18,25,30H,4-7,10-11,14-15H2,1-3H3
InChIKeyYZZKBLYWFLVETE-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.66
Rot. Bonds3

About cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2916577) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2916577
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Namecycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)C(c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C29H33NO5/c1-17-24(28(33)35-18-10-6-4-5-7-11-18)25(26-21(30-17)14-29(2,3)15-22(26)31)20-16-34-23-13-9-8-12-19(23)27(20)32/h8-9,12-13,16,18,25,30H,4-7,10-11,14-15H2,1-3H3
InChIKeyYZZKBLYWFLVETE-UHFFFAOYSA-N
XLogP5.66
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123543
(4-methoxyphenyl)methyl (4S)-2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084644
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354002
3-O-cyclopentyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28872584
cyclopentyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848542
cyclohexyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2855138
cyclohexyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103160
cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2869835
cyclopentyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2873856
cyclopentyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113463

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2916577) is cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCCC2)C(c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is YZZKBLYWFLVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-17-24(28(33)35-18-10-6-4-5-7-11-18)25(26-21(30-17)14-29(2,3)15-22(26)31)20-16-34-23-13-9-8-12-19(23)27(20)32/h8-9,12-13,16,18,25,30H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 2,7,7-trimethyl-5-oxo-4-(4-oxochromen-3-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2916577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).