tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C27H30FN3O4S — CID 25196387

IUPACtert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5ccc(F)cc5)cnc34)CC2C1
InChIInChI=1S/C27H30FN3O4S/c1-27(2,3)35-26(32)30-12-11-19-15-31(17-20(19)16-30)24-6-4-5-18-13-23(14-29-25(18)24)36(33,34)22-9-7-21(28)8-10-22/h4-10,13-14,19-20H,11-12,15-17H2,1-3H3
InChIKeyVMNPOBJPNAVOOT-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 25196387) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID25196387
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Nametert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5ccc(F)cc5)cnc34)CC2C1
InChIInChI=1S/C27H30FN3O4S/c1-27(2,3)35-26(32)30-12-11-19-15-31(17-20(19)16-30)24-6-4-5-18-13-23(14-29-25(18)24)36(33,34)22-9-7-21(28)8-10-22/h4-10,13-14,19-20H,11-12,15-17H2,1-3H3
InChIKeyVMNPOBJPNAVOOT-UHFFFAOYSA-N
XLogP4.90
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 25196387) is tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(c3cccc4cc(S(=O)(=O)c5ccc(F)cc5)cnc34)CC2C1.
What is the InChIKey of tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is VMNPOBJPNAVOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-27(2,3)35-26(32)30-12-11-19-15-31(17-20(19)16-30)24-6-4-5-18-13-23(14-29-25(18)24)36(33,34)22-9-7-21(28)8-10-22/h4-10,13-14,19-20H,11-12,15-17H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-fluorophenyl)sulfonylquinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 25196387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).