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

C27H31N3O4S — CID 25196271

IUPACtert-butyl 2-[3-(benzenesulfonyl)quinolin-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)c5ccccc5)cnc34)CC2C1
InChIInChI=1S/C27H31N3O4S/c1-27(2,3)34-26(31)29-13-12-20-16-30(18-21(20)17-29)24-11-7-8-19-14-23(15-28-25(19)24)35(32,33)22-9-5-4-6-10-22/h4-11,14-15,20-21H,12-13,16-18H2,1-3H3
InChIKeyZSYWDXXFIFSONJ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.76
Rot. Bonds3

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

tert-butyl 2-[3-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 25196271) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl 2-[3-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID25196271
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Nametert-butyl 2-[3-(benzenesulfonyl)quinolin-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)c5ccccc5)cnc34)CC2C1
InChIInChI=1S/C27H31N3O4S/c1-27(2,3)34-26(31)29-13-12-20-16-30(18-21(20)17-29)24-11-7-8-19-14-23(15-28-25(19)24)35(32,33)22-9-5-4-6-10-22/h4-11,14-15,20-21H,12-13,16-18H2,1-3H3
InChIKeyZSYWDXXFIFSONJ-UHFFFAOYSA-N
XLogP4.76
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(benzenesulfonyl)quinolin-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-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 25196271) is tert-butyl 2-[3-(benzenesulfonyl)quinolin-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-(benzenesulfonyl)quinolin-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-(benzenesulfonyl)quinolin-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)c5ccccc5)cnc34)CC2C1.
What is the InChIKey of tert-butyl 2-[3-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is ZSYWDXXFIFSONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-27(2,3)34-26(31)29-13-12-20-16-30(18-21(20)17-29)24-11-7-8-19-14-23(15-28-25(19)24)35(32,33)22-9-5-4-6-10-22/h4-11,14-15,20-21H,12-13,16-18H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl 2-[3-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.76, 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-(benzenesulfonyl)quinolin-8-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 25196271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).