(4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate

C24H34N2O3 — CID 40547185

IUPAC(4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
SMILESCCN1c2ccccc2N[C@H]2C(C(=O)OC3CCC(C(C)(C)C)CC3)=C(C)O[C@@H]21
InChIInChI=1S/C24H34N2O3/c1-6-26-19-10-8-7-9-18(19)25-21-20(15(2)28-22(21)26)23(27)29-17-13-11-16(12-14-17)24(3,4)5/h7-10,16-17,21-22,25H,6,11-14H2,1-5H3/t16?,17?,21-,22-/m0/s1
InChIKeyRSIONSCWANFRLG-HCKZNZMISA-N
MW398.55 g/mol
LogP5.09
Rot. Bonds3

About (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate

(4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 40547185) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
PubChem CID40547185
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
SMILESCCN1c2ccccc2N[C@H]2C(C(=O)OC3CCC(C(C)(C)C)CC3)=C(C)O[C@@H]21
InChIInChI=1S/C24H34N2O3/c1-6-26-19-10-8-7-9-18(19)25-21-20(15(2)28-22(21)26)23(27)29-17-13-11-16(12-14-17)24(3,4)5/h7-10,16-17,21-22,25H,6,11-14H2,1-5H3/t16?,17?,21-,22-/m0/s1
InChIKeyRSIONSCWANFRLG-HCKZNZMISA-N
XLogP5.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

(4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
CID 11895309
(4-hydroxyphenyl) 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
CID 4919541
cyclohexyl (3aR,9aS)-2,9-dimethyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
CID 95989014
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
CID 172766760
CID 172766760
(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880
(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 55328831
ethyl 4-[2-(4-tert-butylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769450
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590
(4-tert-butylcyclohexyl) 2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetate
CID 75462206
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
CID 3471491
(4-tert-butylcyclohexyl) 3-cyanobenzoate
CID 18283869

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate (CID 40547185) is (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate is CCN1c2ccccc2N[C@H]2C(C(=O)OC3CCC(C(C)(C)C)CC3)=C(C)O[C@@H]21.
What is the InChIKey of (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is RSIONSCWANFRLG-HCKZNZMISA-N. The full InChI is InChI=1S/C24H34N2O3/c1-6-26-19-10-8-7-9-18(19)25-21-20(15(2)28-22(21)26)23(27)29-17-13-11-16(12-14-17)24(3,4)5/h7-10,16-17,21-22,25H,6,11-14H2,1-5H3/t16?,17?,21-,22-/m0/s1.
What are the key properties of (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
(4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) (3aS,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 40547185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).