methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride

C41H44BrClN6O6 — CID 157158263

IUPACmethane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride
SMILESC.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CC[C@H](O)C3)nc2c1.Cl.O[C@H]1CCNC1
InChIInChI=1S/C20H19N3O3.C16H11BrN2O2.C4H9NO.CH4.ClH/c1-26-20(25)14-7-8-16-17(11-14)22-19(23-10-9-15(24)12-23)18(21-16)13-5-3-2-4-6-13;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-4-1-2-5-3-4;;/h2-8,11,15,24H,9-10,12H2,1H3;2-9H,1H3;4-6H,1-3H2;1H4;1H/t15-;;4-;;/m0.0../s1
InChIKeyCDUDVYBYUFGQNJ-FJLBXCTBSA-N
MW832.20 g/mol
LogP6.90
Rot. Bonds5

About methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride

methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride (PubChem CID 157158263) has the molecular formula C41H44BrClN6O6 and a molecular weight of 832.20 g/mol. Its IUPAC name is methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Namemethane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride
PubChem CID157158263
Molecular FormulaC41H44BrClN6O6
Molecular Weight832.20 g/mol
Exact Mass830.22
IUPAC Namemethane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride
SMILESC.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CC[C@H](O)C3)nc2c1.Cl.O[C@H]1CCNC1
InChIInChI=1S/C20H19N3O3.C16H11BrN2O2.C4H9NO.CH4.ClH/c1-26-20(25)14-7-8-16-17(11-14)22-19(23-10-9-15(24)12-23)18(21-16)13-5-3-2-4-6-13;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-4-1-2-5-3-4;;/h2-8,11,15,24H,9-10,12H2,1H3;2-9H,1H3;4-6H,1-3H2;1H4;1H/t15-;;4-;;/m0.0../s1
InChIKeyCDUDVYBYUFGQNJ-FJLBXCTBSA-N
XLogP6.90
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.20
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride?
The IUPAC name of methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride (CID 157158263) is methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride is C.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CC[C@H](O)C3)nc2c1.Cl.O[C@H]1CCNC1.
What is the InChIKey of methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride?
The InChIKey is CDUDVYBYUFGQNJ-FJLBXCTBSA-N. The full InChI is InChI=1S/C20H19N3O3.C16H11BrN2O2.C4H9NO.CH4.ClH/c1-26-20(25)14-7-8-16-17(11-14)22-19(23-10-9-15(24)12-23)18(21-16)13-5-3-2-4-6-13;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;6-4-1-2-5-3-4;;/h2-8,11,15,24H,9-10,12H2,1H3;2-9H,1H3;4-6H,1-3H2;1H4;1H/t15-;;4-;;/m0.0../s1.
What are the key properties of methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride?
methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride has a molecular weight of 832.20 g/mol, XLogP of 6.90, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;(3S)-pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 157158263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).