tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate

C22H31N3O3S — CID 176667889

IUPACtert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate
SMILESCOc1nccc2c(SN3CCC(CCNC(=O)OC(C)(C)C)CC3)cccc12
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)28-21(26)24-12-8-16-10-14-25(15-11-16)29-19-7-5-6-18-17(19)9-13-23-20(18)27-4/h5-7,9,13,16H,8,10-12,14-15H2,1-4H3,(H,24,26)
InChIKeyXTMUBJGTYIUXKI-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate (PubChem CID 176667889) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate
PubChem CID176667889
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Nametert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate
SMILESCOc1nccc2c(SN3CCC(CCNC(=O)OC(C)(C)C)CC3)cccc12
InChIInChI=1S/C22H31N3O3S/c1-22(2,3)28-21(26)24-12-8-16-10-14-25(15-11-16)29-19-7-5-6-18-17(19)9-13-23-20(18)27-4/h5-7,9,13,16H,8,10-12,14-15H2,1-4H3,(H,24,26)
InChIKeyXTMUBJGTYIUXKI-UHFFFAOYSA-N
XLogP4.88
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate (CID 176667889) is tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate is COc1nccc2c(SN3CCC(CCNC(=O)OC(C)(C)C)CC3)cccc12.
What is the InChIKey of tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate?
The InChIKey is XTMUBJGTYIUXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-22(2,3)28-21(26)24-12-8-16-10-14-25(15-11-16)29-19-7-5-6-18-17(19)9-13-23-20(18)27-4/h5-7,9,13,16H,8,10-12,14-15H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate has a molecular weight of 417.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(1-methoxyisoquinolin-5-yl)sulfanylpiperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 176667889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).