4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate

C34H37BrN4O4 — CID 162040709

IUPAC4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
SMILESBrc1cncc2ccccc12.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cncc2ccccc12
InChIInChI=1S/C17H18N2O2.C9H6BrN.C8H13NO2/c1-17(2,3)21-16(20)19-10-6-8-14-12-18-11-13-7-4-5-9-15(13)14;10-9-6-11-5-7-3-1-2-4-8(7)9;1-5-6-9-7(10)11-8(2,3)4/h4-5,7,9,11-12H,10H2,1-3H3,(H,19,20);1-6H;1H,6H2,2-4H3,(H,9,10)
InChIKeyYXFWFCLRKFAEIY-UHFFFAOYSA-N
MW645.60 g/mol
LogP7.25
Rot. Bonds2

About 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate

4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate (PubChem CID 162040709) has the molecular formula C34H37BrN4O4 and a molecular weight of 645.60 g/mol. Its IUPAC name is 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
PubChem CID162040709
Molecular FormulaC34H37BrN4O4
Molecular Weight645.60 g/mol
Exact Mass644.20
IUPAC Name4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
SMILESBrc1cncc2ccccc12.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cncc2ccccc12
InChIInChI=1S/C17H18N2O2.C9H6BrN.C8H13NO2/c1-17(2,3)21-16(20)19-10-6-8-14-12-18-11-13-7-4-5-9-15(13)14;10-9-6-11-5-7-3-1-2-4-8(7)9;1-5-6-9-7(10)11-8(2,3)4/h4-5,7,9,11-12H,10H2,1-3H3,(H,19,20);1-6H;1H,6H2,2-4H3,(H,9,10)
InChIKeyYXFWFCLRKFAEIY-UHFFFAOYSA-N
XLogP7.25
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-[4-[(4-bromoisoquinolin-6-yl)methylamino]butyl]carbamate
CID 122457865
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate
CID 151276183
tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate
CID 150794134
tert-butyl N-(3-pyrazin-2-ylprop-2-ynyl)carbamate
CID 130869027
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
CID 168938504
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate
CID 10225596

Frequently Asked Questions

What is the IUPAC name of 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate?
The IUPAC name of 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate (CID 162040709) is 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate.
What is the SMILES notation for 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate?
The canonical SMILES for 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate is Brc1cncc2ccccc12.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cncc2ccccc12.
What is the InChIKey of 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate?
The InChIKey is YXFWFCLRKFAEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.C9H6BrN.C8H13NO2/c1-17(2,3)21-16(20)19-10-6-8-14-12-18-11-13-7-4-5-9-15(13)14;10-9-6-11-5-7-3-1-2-4-8(7)9;1-5-6-9-7(10)11-8(2,3)4/h4-5,7,9,11-12H,10H2,1-3H3,(H,19,20);1-6H;1H,6H2,2-4H3,(H,9,10).
What are the key properties of 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate?
4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate has a molecular weight of 645.60 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 162040709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).