N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide

C16H18BrN3O — CID 138586378

IUPACN-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2cc3cc(Br)ccc3cn2)CC1
InChIInChI=1S/C16H18BrN3O/c1-20-6-4-11(5-7-20)16(21)19-15-9-13-8-14(17)3-2-12(13)10-18-15/h2-3,8-11H,4-7H2,1H3,(H,18,19,21)
InChIKeySZGXXGMGFIGNGE-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.28
Rot. Bonds2

About N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide

N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide (PubChem CID 138586378) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide
PubChem CID138586378
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2cc3cc(Br)ccc3cn2)CC1
InChIInChI=1S/C16H18BrN3O/c1-20-6-4-11(5-7-20)16(21)19-15-9-13-8-14(17)3-2-12(13)10-18-15/h2-3,8-11H,4-7H2,1H3,(H,18,19,21)
InChIKeySZGXXGMGFIGNGE-UHFFFAOYSA-N
XLogP3.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide (CID 138586378) is N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2cc3cc(Br)ccc3cn2)CC1.
What is the InChIKey of N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide?
The InChIKey is SZGXXGMGFIGNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-20-6-4-11(5-7-20)16(21)19-15-9-13-8-14(17)3-2-12(13)10-18-15/h2-3,8-11H,4-7H2,1H3,(H,18,19,21).
What are the key properties of N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide?
N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromoisoquinolin-3-yl)-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 138586378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).