tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane

C33H40N4O6S — CID 155697950

IUPACtert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)c3cc4c(cn3)CN(S(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1
InChIInChI=1S/C31H34N4O6S.C2H6/c1-31(2,3)41-30(37)34-11-9-33(10-12-34)24-6-4-5-21(15-24)29(36)26-16-22-19-35(20-23(22)18-32-26)42(38)25-7-8-27-28(17-25)40-14-13-39-27;1-2/h4-8,15-18H,9-14,19-20H2,1-3H3;1-2H3
InChIKeyOOTGNMPXOXOOKM-UHFFFAOYSA-N
MW620.77 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane (PubChem CID 155697950) has the molecular formula C33H40N4O6S and a molecular weight of 620.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane
PubChem CID155697950
Molecular FormulaC33H40N4O6S
Molecular Weight620.77 g/mol
Exact Mass620.27
IUPAC Nametert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)c3cc4c(cn3)CN(S(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1
InChIInChI=1S/C31H34N4O6S.C2H6/c1-31(2,3)41-30(37)34-11-9-33(10-12-34)24-6-4-5-21(15-24)29(36)26-16-22-19-35(20-23(22)18-32-26)42(38)25-7-8-27-28(17-25)40-14-13-39-27;1-2/h4-8,15-18H,9-14,19-20H2,1-3H3;1-2H3
InChIKeyOOTGNMPXOXOOKM-UHFFFAOYSA-N
XLogP5.21
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.77
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate
CID 146446118
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfinyl]indol-3-yl]piperazine-1-carboxylate
CID 71171102
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane (CID 155697950) is tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)c3cc4c(cn3)CN(S(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane?
The InChIKey is OOTGNMPXOXOOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6S.C2H6/c1-31(2,3)41-30(37)34-11-9-33(10-12-34)24-6-4-5-21(15-24)29(36)26-16-22-19-35(20-23(22)18-32-26)42(38)25-7-8-27-28(17-25)40-14-13-39-27;1-2/h4-8,15-18H,9-14,19-20H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane has a molecular weight of 620.77 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 155697950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).