benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate

C21H22N2O2 — CID 170462739

IUPACbenzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc2c1CCNC2)OCc1ccccc1
InChIInChI=1S/C21H22N2O2/c24-21(25-16-17-7-2-1-3-8-17)23-13-5-4-9-18-10-6-11-19-15-22-14-12-20(18)19/h1-3,6-8,10-11,22H,5,12-16H2,(H,23,24)
InChIKeyDGOPRWRUIMHUIE-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.00
Rot. Bonds4

About benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate

benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate (PubChem CID 170462739) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate
PubChem CID170462739
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Namebenzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc2c1CCNC2)OCc1ccccc1
InChIInChI=1S/C21H22N2O2/c24-21(25-16-17-7-2-1-3-8-17)23-13-5-4-9-18-10-6-11-19-15-22-14-12-20(18)19/h1-3,6-8,10-11,22H,5,12-16H2,(H,23,24)
InChIKeyDGOPRWRUIMHUIE-UHFFFAOYSA-N
XLogP3.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
CID 170462744
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate (CID 170462739) is benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc2c1CCNC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate?
The InChIKey is DGOPRWRUIMHUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-21(25-16-17-7-2-1-3-8-17)23-13-5-4-9-18-10-6-11-19-15-22-14-12-20(18)19/h1-3,6-8,10-11,22H,5,12-16H2,(H,23,24).
What are the key properties of benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate?
benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).