4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide

C22H22BrN3O3 — CID 167968592

IUPAC4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(=O)[nH]ccc2c1)N1CCC(OCc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN3O3/c23-17-3-1-15(2-4-17)14-29-19-8-11-26(12-9-19)22(28)25-18-5-6-20-16(13-18)7-10-24-21(20)27/h1-7,10,13,19H,8-9,11-12,14H2,(H,24,27)(H,25,28)
InChIKeyQRECOQISQRZCHB-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.50
Rot. Bonds4

About 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide

4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide (PubChem CID 167968592) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide
PubChem CID167968592
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc2c(=O)[nH]ccc2c1)N1CCC(OCc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H22BrN3O3/c23-17-3-1-15(2-4-17)14-29-19-8-11-26(12-9-19)22(28)25-18-5-6-20-16(13-18)7-10-24-21(20)27/h1-7,10,13,19H,8-9,11-12,14H2,(H,24,27)(H,25,28)
InChIKeyQRECOQISQRZCHB-UHFFFAOYSA-N
XLogP4.50
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide (CID 167968592) is 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide is O=C(Nc1ccc2c(=O)[nH]ccc2c1)N1CCC(OCc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide?
The InChIKey is QRECOQISQRZCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c23-17-3-1-15(2-4-17)14-29-19-8-11-26(12-9-19)22(28)25-18-5-6-20-16(13-18)7-10-24-21(20)27/h1-7,10,13,19H,8-9,11-12,14H2,(H,24,27)(H,25,28).
What are the key properties of 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide?
4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide has a molecular weight of 456.34 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide is sourced from PubChem (CID 167968592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).