N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide

C19H18BrN3O2 — CID 146207311

IUPACN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc3cc(Br)ccc3cn2)c1
InChIInChI=1S/C19H18BrN3O2/c1-25-16-4-2-3-12(8-16)18(10-21)23-19(24)17-9-14-7-15(20)6-5-13(14)11-22-17/h2-9,11,18H,10,21H2,1H3,(H,23,24)
InChIKeyCPYZOKUXEAIQOQ-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.44
Rot. Bonds5

About N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide

N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide (PubChem CID 146207311) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide
PubChem CID146207311
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide
SMILESCOc1cccc(C(CN)NC(=O)c2cc3cc(Br)ccc3cn2)c1
InChIInChI=1S/C19H18BrN3O2/c1-25-16-4-2-3-12(8-16)18(10-21)23-19(24)17-9-14-7-15(20)6-5-13(14)11-22-17/h2-9,11,18H,10,21H2,1H3,(H,23,24)
InChIKeyCPYZOKUXEAIQOQ-UHFFFAOYSA-N
XLogP3.44
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-amino-1-(3-methoxyphenyl)ethyl]-4-chlorobenzamide
CID 166366125
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide
CID 146207327
methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
CID 68870925
1-(3-methoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066957
2-(aminomethyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbutanamide
CID 81373712
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
CID 119750803
5-bromo-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 62954224
N-[3-hydroxy-1-(3-methoxyphenyl)propyl]-4-(1H-indazol-5-yl)pyridine-2-carboxamide
CID 146208862
N-[(1R)-2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
CID 146209142
3-(3-amino-1H-isoindol-5-yl)-N-[2-amino-1-(3-methoxyphenyl)ethyl]benzamide
CID 163802313
N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
CID 167592556
[(5-bromo-2-pyridinyl)-(3-methoxyphenyl)methyl]hydrazine
CID 105267769

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide?
The IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide (CID 146207311) is N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide is COc1cccc(C(CN)NC(=O)c2cc3cc(Br)ccc3cn2)c1.
What is the InChIKey of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide?
The InChIKey is CPYZOKUXEAIQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-25-16-4-2-3-12(8-16)18(10-21)23-19(24)17-9-14-7-15(20)6-5-13(14)11-22-17/h2-9,11,18H,10,21H2,1H3,(H,23,24).
What are the key properties of N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide?
N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide is sourced from PubChem (CID 146207311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).