4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride

C57H87ClN6O6 — CID 157413456

IUPAC4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride
SMILESC.C.C.CC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC1.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCC(C(C)(C)C)CC2)c1=O.Cl
InChIInChI=1S/C28H39N3O3.C26H35N3O3.3CH4.ClH/c1-5-34-27(33)25-26(32)31(24-9-7-6-8-23(24)29-25)22-16-20-14-15-21(17-22)30(20)19-12-10-18(11-13-19)28(2,3)4;1-26(2,3)16-8-10-17(11-9-16)28-18-12-13-19(28)15-20(14-18)29-22-7-5-4-6-21(22)27-23(24(29)30)25(31)32;;;;/h6-9,18-22H,5,10-17H2,1-4H3;4-7,16-20H,8-15H2,1-3H3,(H,31,32);3*1H4;1H/t18?,19?,20-,21+,22?;16?,17?,18-,19+,20?;;;;
InChIKeyUSDGBXGZQHQHCA-CBEPFKPTSA-N
MW987.81 g/mol
LogP12.54
Rot. Bonds7

About 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride

4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride (PubChem CID 157413456) has the molecular formula C57H87ClN6O6 and a molecular weight of 987.81 g/mol. Its IUPAC name is 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride
PubChem CID157413456
Molecular FormulaC57H87ClN6O6
Molecular Weight987.81 g/mol
Exact Mass986.64
IUPAC Name4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride
SMILESC.C.C.CC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC1.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCC(C(C)(C)C)CC2)c1=O.Cl
InChIInChI=1S/C28H39N3O3.C26H35N3O3.3CH4.ClH/c1-5-34-27(33)25-26(32)31(24-9-7-6-8-23(24)29-25)22-16-20-14-15-21(17-22)30(20)19-12-10-18(11-13-19)28(2,3)4;1-26(2,3)16-8-10-17(11-9-16)28-18-12-13-19(28)15-20(14-18)29-22-7-5-4-6-21(22)27-23(24(29)30)25(31)32;;;;/h6-9,18-22H,5,10-17H2,1-4H3;4-7,16-20H,8-15H2,1-3H3,(H,31,32);3*1H4;1H/t18?,19?,20-,21+,22?;16?,17?,18-,19+,20?;;;;
InChIKeyUSDGBXGZQHQHCA-CBEPFKPTSA-N
XLogP12.54
TPSA139.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.81
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride?
The IUPAC name of 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride (CID 157413456) is 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride.
What is the SMILES notation for 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride?
The canonical SMILES for 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride is C.C.C.CC(C)(C)C1CCC(N2[C@@H]3CC[C@H]2CC(n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC1.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCC(C(C)(C)C)CC2)c1=O.Cl.
What is the InChIKey of 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride?
The InChIKey is USDGBXGZQHQHCA-CBEPFKPTSA-N. The full InChI is InChI=1S/C28H39N3O3.C26H35N3O3.3CH4.ClH/c1-5-34-27(33)25-26(32)31(24-9-7-6-8-23(24)29-25)22-16-20-14-15-21(17-22)30(20)19-12-10-18(11-13-19)28(2,3)4;1-26(2,3)16-8-10-17(11-9-16)28-18-12-13-19(28)15-20(14-18)29-22-7-5-4-6-21(22)27-23(24(29)30)25(31)32;;;;/h6-9,18-22H,5,10-17H2,1-4H3;4-7,16-20H,8-15H2,1-3H3,(H,31,32);3*1H4;1H/t18?,19?,20-,21+,22?;16?,17?,18-,19+,20?;;;;.
What are the key properties of 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride?
4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride has a molecular weight of 987.81 g/mol, XLogP of 12.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride is sourced from PubChem (CID 157413456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).