tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate

C21H19BrN4O2 — CID 86634459

IUPACtert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2c(-c2cnc3[nH]cc(Br)c3c2)n1
InChIInChI=1S/C21H19BrN4O2/c1-21(2,3)28-20(27)26-17-9-12-6-4-5-7-14(12)18(25-17)13-8-15-16(22)11-24-19(15)23-10-13/h4-11H,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyIADQOCGLEKGKHZ-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.89
Rot. Bonds2

About tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate

tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate (PubChem CID 86634459) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate
PubChem CID86634459
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Nametert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2ccccc2c(-c2cnc3[nH]cc(Br)c3c2)n1
InChIInChI=1S/C21H19BrN4O2/c1-21(2,3)28-20(27)26-17-9-12-6-4-5-7-14(12)18(25-17)13-8-15-16(22)11-24-19(15)23-10-13/h4-11H,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyIADQOCGLEKGKHZ-UHFFFAOYSA-N
XLogP5.89
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-ethylpyrimidin-2-ylamine
CID 25164971
N-(2-bromophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416087
N-(3-bromophenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362123
4-N-(3-bromophenyl)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 10047098
N-[4-(3-bromo-4-fluoroanilino)-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 71525283
1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyridin-2-ylurea
CID 118732090
N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pent-2-ynamide
CID 86299973
N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]but-2-ynamide
CID 86299974
US9796708, Example 897
CID 90419868
N-methyl-4-(8-methyl-6,8,12,14-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118274230
tert-butyl 4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118274265
N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162361988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate (CID 86634459) is tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cc2ccccc2c(-c2cnc3[nH]cc(Br)c3c2)n1.
What is the InChIKey of tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate?
The InChIKey is IADQOCGLEKGKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-21(2,3)28-20(27)26-17-9-12-6-4-5-7-14(12)18(25-17)13-8-15-16(22)11-24-19(15)23-10-13/h4-11H,1-3H3,(H,23,24)(H,25,26,27).
What are the key properties of tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate?
tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate has a molecular weight of 439.31 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 86634459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).