tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate

C23H31N3O5S — CID 176668152

IUPACtert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESCOc1nccc2c(S(=O)(=O)N3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)cccc12
InChIInChI=1S/C23H31N3O5S/c1-22(2,3)31-21(27)25-16-14-23(15-16)9-12-26(13-10-23)32(28,29)19-7-5-6-18-17(19)8-11-24-20(18)30-4/h5-8,11,16H,9-10,12-15H2,1-4H3,(H,25,27)
InChIKeyJUGCZKXMAVJMES-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate

tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate (PubChem CID 176668152) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate
PubChem CID176668152
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Nametert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate
SMILESCOc1nccc2c(S(=O)(=O)N3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)cccc12
InChIInChI=1S/C23H31N3O5S/c1-22(2,3)31-21(27)25-16-14-23(15-16)9-12-26(13-10-23)32(28,29)19-7-5-6-18-17(19)8-11-24-20(18)30-4/h5-8,11,16H,9-10,12-15H2,1-4H3,(H,25,27)
InChIKeyJUGCZKXMAVJMES-UHFFFAOYSA-N
XLogP3.70
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate (CID 176668152) is tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate is COc1nccc2c(S(=O)(=O)N3CCC4(CC3)CC(NC(=O)OC(C)(C)C)C4)cccc12.
What is the InChIKey of tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate?
The InChIKey is JUGCZKXMAVJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-22(2,3)31-21(27)25-16-14-23(15-16)9-12-26(13-10-23)32(28,29)19-7-5-6-18-17(19)8-11-24-20(18)30-4/h5-8,11,16H,9-10,12-15H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate?
tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate has a molecular weight of 461.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(1-methoxyisoquinolin-5-yl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]carbamate is sourced from PubChem (CID 176668152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).