methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane

C34H43BrN4O8 — CID 145379276

IUPACmethyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
SMILESCC(C)C.COC(=O)C1C[C@@H](Oc2nc3c4c(ccc3nc2-c2cccc(Br)c2)OC(C)(C)O4)CN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H33BrN4O8.C4H10/c1-29(2,3)43-28(38)32-14-22(36)35-15-18(13-20(35)27(37)39-6)40-26-23(16-8-7-9-17(31)12-16)33-19-10-11-21-25(24(19)34-26)42-30(4,5)41-21;1-4(2)3/h7-12,18,20H,13-15H2,1-6H3,(H,32,38);4H,1-3H3/t18-,20?;/m1./s1
InChIKeyNAIWPVMTZVGGTL-HUVSLODASA-N
MW715.64 g/mol
LogP6.27
Rot. Bonds6

About methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane

methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane (PubChem CID 145379276) has the molecular formula C34H43BrN4O8 and a molecular weight of 715.64 g/mol. Its IUPAC name is methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane.

Molecular Properties

Compound Namemethyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
PubChem CID145379276
Molecular FormulaC34H43BrN4O8
Molecular Weight715.64 g/mol
Exact Mass714.23
IUPAC Namemethyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
SMILESCC(C)C.COC(=O)C1C[C@@H](Oc2nc3c4c(ccc3nc2-c2cccc(Br)c2)OC(C)(C)O4)CN1C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H33BrN4O8.C4H10/c1-29(2,3)43-28(38)32-14-22(36)35-15-18(13-20(35)27(37)39-6)40-26-23(16-8-7-9-17(31)12-16)33-19-10-11-21-25(24(19)34-26)42-30(4,5)41-21;1-4(2)3/h7-12,18,20H,13-15H2,1-6H3,(H,32,38);4H,1-3H3/t18-,20?;/m1./s1
InChIKeyNAIWPVMTZVGGTL-HUVSLODASA-N
XLogP6.27
TPSA138.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.64
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The IUPAC name of methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane (CID 145379276) is methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane.
What is the SMILES notation for methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The canonical SMILES for methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane is CC(C)C.COC(=O)C1C[C@@H](Oc2nc3c4c(ccc3nc2-c2cccc(Br)c2)OC(C)(C)O4)CN1C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
The InChIKey is NAIWPVMTZVGGTL-HUVSLODASA-N. The full InChI is InChI=1S/C30H33BrN4O8.C4H10/c1-29(2,3)43-28(38)32-14-22(36)35-15-18(13-20(35)27(37)39-6)40-26-23(16-8-7-9-17(31)12-16)33-19-10-11-21-25(24(19)34-26)42-30(4,5)41-21;1-4(2)3/h7-12,18,20H,13-15H2,1-6H3,(H,32,38);4H,1-3H3/t18-,20?;/m1./s1.
What are the key properties of methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane?
methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane has a molecular weight of 715.64 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane is sourced from PubChem (CID 145379276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).