tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate

C22H28N2O2 — CID 82583252

IUPACtert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
SMILESCc1cc2c(c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c1)CCNC2
InChIInChI=1S/C22H28N2O2/c1-15-11-18-14-23-10-9-19(18)20(12-15)17-7-5-16(6-8-17)13-24-21(25)26-22(2,3)4/h5-8,11-12,23H,9-10,13-14H2,1-4H3,(H,24,25)
InChIKeySRBRJCANCTVXLH-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate

tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate (PubChem CID 82583252) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
PubChem CID82583252
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
SMILESCc1cc2c(c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c1)CCNC2
InChIInChI=1S/C22H28N2O2/c1-15-11-18-14-23-10-9-19(18)20(12-15)17-7-5-16(6-8-17)13-24-21(25)26-22(2,3)4/h5-8,11-12,23H,9-10,13-14H2,1-4H3,(H,24,25)
InChIKeySRBRJCANCTVXLH-UHFFFAOYSA-N
XLogP4.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
CID 82583246
tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
CID 141329791
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
CID 67259861
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
tert-butyl N-[[4-(pyrrolidin-3-ylmethyl)phenyl]methyl]carbamate
CID 138463428
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 165118105
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90439618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate (CID 82583252) is tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate is Cc1cc2c(c(-c3ccc(CNC(=O)OC(C)(C)C)cc3)c1)CCNC2.
What is the InChIKey of tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
The InChIKey is SRBRJCANCTVXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15-11-18-14-23-10-9-19(18)20(12-15)17-7-5-16(6-8-17)13-24-21(25)26-22(2,3)4/h5-8,11-12,23H,9-10,13-14H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 82583252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).