tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

C23H27N3O3 — CID 122450861

IUPACtert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCc1ccc2c(ccc3[nH]c([C@@H]4C[C@@H]5COC[C@@H]5N4C(=O)OC(C)(C)C)nc32)c1
InChIInChI=1S/C23H27N3O3/c1-13-5-7-16-14(9-13)6-8-17-20(16)25-21(24-17)18-10-15-11-28-12-19(15)26(18)22(27)29-23(2,3)4/h5-9,15,18-19H,10-12H2,1-4H3,(H,24,25)/t15-,18+,19+/m1/s1
InChIKeyPNZMJVAMVXCDOQ-MNEFBYGVSA-N
MW393.49 g/mol
LogP4.72
Rot. Bonds1

About tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (PubChem CID 122450861) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
PubChem CID122450861
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nametert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCc1ccc2c(ccc3[nH]c([C@@H]4C[C@@H]5COC[C@@H]5N4C(=O)OC(C)(C)C)nc32)c1
InChIInChI=1S/C23H27N3O3/c1-13-5-7-16-14(9-13)6-8-17-20(16)25-21(24-17)18-10-15-11-28-12-19(15)26(18)22(27)29-23(2,3)4/h5-9,15,18-19H,10-12H2,1-4H3,(H,24,25)/t15-,18+,19+/m1/s1
InChIKeyPNZMJVAMVXCDOQ-MNEFBYGVSA-N
XLogP4.72
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]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

tert-butyl (2S,3aS,6aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 122450852
tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 122450858
tert-butyl 5-[7-[4-[5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate
CID 78102186
tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
CID 71535038
(2S)-1-[(2S,3aS,7aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,3-dimethylbutan-1-one;sulfane
CID 158615345
tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384738
tert-butyl 3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 77335603
tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 89467373
tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
CID 129108095
tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 123833016
tert-butyl 3-[5-bromo-4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123293275
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (CID 122450861) is tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is Cc1ccc2c(ccc3[nH]c([C@@H]4C[C@@H]5COC[C@@H]5N4C(=O)OC(C)(C)C)nc32)c1.
What is the InChIKey of tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The InChIKey is PNZMJVAMVXCDOQ-MNEFBYGVSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-13-5-7-16-14(9-13)6-8-17-20(16)25-21(24-17)18-10-15-11-28-12-19(15)26(18)22(27)29-23(2,3)4/h5-9,15,18-19H,10-12H2,1-4H3,(H,24,25)/t15-,18+,19+/m1/s1.
What are the key properties of tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 122450861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).