tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C31H35ClN6O4 — CID 170961030

IUPACtert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(c3ccc(Cl)cc3-c3ncnn4cc(CN5C(=O)C6C(C5=O)C6(C)C)cc34)C[C@@H]21
InChIInChI=1S/C31H35ClN6O4/c1-30(2,3)42-29(41)36-9-8-18-14-35(15-23(18)36)21-7-6-19(32)11-20(21)26-22-10-17(13-38(22)34-16-33-26)12-37-27(39)24-25(28(37)40)31(24,4)5/h6-7,10-11,13,16,18,23-25H,8-9,12,14-15H2,1-5H3/t18-,23+,24?,25?/m1/s1
InChIKeyRGUHENPIBGPJPH-QWHMOUQSSA-N
MW591.11 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 170961030) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID170961030
Molecular FormulaC31H35ClN6O4
Molecular Weight591.11 g/mol
Exact Mass590.24
IUPAC Nametert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(c3ccc(Cl)cc3-c3ncnn4cc(CN5C(=O)C6C(C5=O)C6(C)C)cc34)C[C@@H]21
InChIInChI=1S/C31H35ClN6O4/c1-30(2,3)42-29(41)36-9-8-18-14-35(15-23(18)36)21-7-6-19(32)11-20(21)26-22-10-17(13-38(22)34-16-33-26)12-37-27(39)24-25(28(37)40)31(24,4)5/h6-7,10-11,13,16,18,23-25H,8-9,12,14-15H2,1-5H3/t18-,23+,24?,25?/m1/s1
InChIKeyRGUHENPIBGPJPH-QWHMOUQSSA-N
XLogP4.64
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961614
3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961114
tert-butyl (3aR,6aR)-5-(2-bromo-4-chlorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961242
3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961098
tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
CID 170961531
7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
CID 174206958
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl (3aR,6aR)-5-[6-bromo-5-(cyanomethyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 86584383
tert-butyl (3aR,6aR)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 66846748
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (1R,5R,6S)-6-(6-chloropyrazolo[1,5-a]pyrazin-4-yl)oxy-6-methyl-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 163302151
tert-butyl 5-[3-[3-(trifluoromethyl)phenyl]sulfonylquinolin-8-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68728985

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 170961030) is tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CN(c3ccc(Cl)cc3-c3ncnn4cc(CN5C(=O)C6C(C5=O)C6(C)C)cc34)C[C@@H]21.
What is the InChIKey of tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is RGUHENPIBGPJPH-QWHMOUQSSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-30(2,3)42-29(41)36-9-8-18-14-35(15-23(18)36)21-7-6-19(32)11-20(21)26-22-10-17(13-38(22)34-16-33-26)12-37-27(39)24-25(28(37)40)31(24,4)5/h6-7,10-11,13,16,18,23-25H,8-9,12,14-15H2,1-5H3/t18-,23+,24?,25?/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 591.11 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 170961030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).