[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate

C40H48N2O4 — CID 15250008

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cnc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cnc2ccccc12
InChIInChI=1S/C40H48N2O4/c1-23(2)27-17-15-25(5)19-35(27)45-39(43)31-21-41-33-13-9-7-11-29(33)37(31)38-30-12-8-10-14-34(30)42-22-32(38)40(44)46-36-20-26(6)16-18-28(36)24(3)4/h7-14,21-28,35-36H,15-20H2,1-6H3/t25-,26-,27+,28+,35-,36-/m1/s1
InChIKeyYBYXIJYFNXUSIR-HYQSHKPMSA-N
MW620.83 g/mol
LogP9.69
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate (PubChem CID 15250008) has the molecular formula C40H48N2O4 and a molecular weight of 620.83 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate
PubChem CID15250008
Molecular FormulaC40H48N2O4
Molecular Weight620.83 g/mol
Exact Mass620.36
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cnc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cnc2ccccc12
InChIInChI=1S/C40H48N2O4/c1-23(2)27-17-15-25(5)19-35(27)45-39(43)31-21-41-33-13-9-7-11-29(33)37(31)38-30-12-8-10-14-34(30)42-22-32(38)40(44)46-36-20-26(6)16-18-28(36)24(3)4/h7-14,21-28,35-36H,15-20H2,1-6H3/t25-,26-,27+,28+,35-,36-/m1/s1
InChIKeyYBYXIJYFNXUSIR-HYQSHKPMSA-N
XLogP9.69
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
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CID 705510
Ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate
CID 11100338
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
Methyl 8-[(3-methoxycarbonylquinolin-8-yl)disulfanyl]quinoline-3-carboxylate
CID 70790021
Ethyl quinoline-3-carboxylate
CID 282842
Methyl quinoline-3-carboxylate
CID 257955
Ethyl 4-[(4-acetylphenyl)amino]quinoline-3-carboxylate
CID 731738
3-Ethyl 6-methyl 4-[(2-ethylphenyl)amino]quinoline-3,6-dicarboxylate
CID 1187581
Ethyl 4-[(4-acetylphenyl)amino]-6,8-dimethylquinoline-3-carboxylate
CID 1190556
Methyl 4-({[2-(pyridin-4-yl)quinolin-4-yl]carbonyl}amino)benzoate
CID 2327757
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] quinoline-3-carboxylate
CID 9971799

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate (CID 15250008) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cnc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cnc2ccccc12.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
The InChIKey is YBYXIJYFNXUSIR-HYQSHKPMSA-N. The full InChI is InChI=1S/C40H48N2O4/c1-23(2)27-17-15-25(5)19-35(27)45-39(43)31-21-41-33-13-9-7-11-29(33)37(31)38-30-12-8-10-14-34(30)42-22-32(38)40(44)46-36-20-26(6)16-18-28(36)24(3)4/h7-14,21-28,35-36H,15-20H2,1-6H3/t25-,26-,27+,28+,35-,36-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate has a molecular weight of 620.83 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate is sourced from PubChem (CID 15250008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).