6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide

C19H19BrN4O2 — CID 167076013

IUPAC6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide
SMILESCC1CC(C#N)N(C(=O)CN(C)C(=O)c2cc3cc(Br)ccc3cn2)C1
InChIInChI=1S/C19H19BrN4O2/c1-12-5-16(8-21)24(10-12)18(25)11-23(2)19(26)17-7-14-6-15(20)4-3-13(14)9-22-17/h3-4,6-7,9,12,16H,5,10-11H2,1-2H3
InChIKeyDDTGQLZUWIDMCC-UHFFFAOYSA-N
MW415.29 g/mol
LogP2.83
Rot. Bonds3

About 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide

6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide (PubChem CID 167076013) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide
PubChem CID167076013
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide
SMILESCC1CC(C#N)N(C(=O)CN(C)C(=O)c2cc3cc(Br)ccc3cn2)C1
InChIInChI=1S/C19H19BrN4O2/c1-12-5-16(8-21)24(10-12)18(25)11-23(2)19(26)17-7-14-6-15(20)4-3-13(14)9-22-17/h3-4,6-7,9,12,16H,5,10-11H2,1-2H3
InChIKeyDDTGQLZUWIDMCC-UHFFFAOYSA-N
XLogP2.83
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide?
The IUPAC name of 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide (CID 167076013) is 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide is CC1CC(C#N)N(C(=O)CN(C)C(=O)c2cc3cc(Br)ccc3cn2)C1.
What is the InChIKey of 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide?
The InChIKey is DDTGQLZUWIDMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-12-5-16(8-21)24(10-12)18(25)11-23(2)19(26)17-7-14-6-15(20)4-3-13(14)9-22-17/h3-4,6-7,9,12,16H,5,10-11H2,1-2H3.
What are the key properties of 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide?
6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide has a molecular weight of 415.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 167076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).