[1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid

C16H17BrClN3O2 — CID 122457685

IUPAC[1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2cc(Cl)c3cncc(Br)c3c2)CC1
InChIInChI=1S/C16H17BrClN3O2/c17-14-8-19-7-13-12(14)5-10(6-15(13)18)9-21-3-1-11(2-4-21)20-16(22)23/h5-8,11,20H,1-4,9H2,(H,22,23)
InChIKeyOHYAKSSAEWUVKJ-UHFFFAOYSA-N
MW398.69 g/mol
LogP3.88
Rot. Bonds3

About [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid

[1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 122457685) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID122457685
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Name[1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(Cc2cc(Cl)c3cncc(Br)c3c2)CC1
InChIInChI=1S/C16H17BrClN3O2/c17-14-8-19-7-13-12(14)5-10(6-15(13)18)9-21-3-1-11(2-4-21)20-16(22)23/h5-8,11,20H,1-4,9H2,(H,22,23)
InChIKeyOHYAKSSAEWUVKJ-UHFFFAOYSA-N
XLogP3.88
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
CID 145136209
5-bromo-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 8590020
[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid
CID 122457801
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
CID 68884586
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
lithium;4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutanoic acid;hydride
CID 173119954
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
N-(1-benzylpiperidin-4-yl)-5-bromopyridin-3-amine
CID 115656855

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid (CID 122457685) is [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(Cc2cc(Cl)c3cncc(Br)c3c2)CC1.
What is the InChIKey of [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is OHYAKSSAEWUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2/c17-14-8-19-7-13-12(14)5-10(6-15(13)18)9-21-3-1-11(2-4-21)20-16(22)23/h5-8,11,20H,1-4,9H2,(H,22,23).
What are the key properties of [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid?
[1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 398.69 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 122457685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).