cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C27H29NO3 — CID 6964572

IUPACcyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc3ccccc23)C1C(=O)OC1CCCCC1
InChIInChI=1S/C27H29NO3/c1-17-24(27(30)31-19-11-3-2-4-12-19)25(26-22(28-17)15-8-16-23(26)29)21-14-7-10-18-9-5-6-13-20(18)21/h5-7,9-10,13-14,19,24-25H,2-4,8,11-12,15-16H2,1H3/t24?,25-/m0/s1
InChIKeyRPTPLMJQFSTZIB-BBMPLOMVSA-N
MW415.53 g/mol
LogP5.90
Rot. Bonds3

About cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6964572) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6964572
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Namecyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc3ccccc23)C1C(=O)OC1CCCCC1
InChIInChI=1S/C27H29NO3/c1-17-24(27(30)31-19-11-3-2-4-12-19)25(26-22(28-17)15-8-16-23(26)29)21-14-7-10-18-9-5-6-13-20(18)21/h5-7,9-10,13-14,19,24-25H,2-4,8,11-12,15-16H2,1H3/t24?,25-/m0/s1
InChIKeyRPTPLMJQFSTZIB-BBMPLOMVSA-N
XLogP5.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6964572) is cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc3ccccc23)C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is RPTPLMJQFSTZIB-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H29NO3/c1-17-24(27(30)31-19-11-3-2-4-12-19)25(26-22(28-17)15-8-16-23(26)29)21-14-7-10-18-9-5-6-13-20(18)21/h5-7,9-10,13-14,19,24-25H,2-4,8,11-12,15-16H2,1H3/t24?,25-/m0/s1.
What are the key properties of cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6964572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).