5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide

C16H20BrN3O2 — CID 90290587

IUPAC5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide
SMILESNc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Br)c2c1=CCNC=2
InChIInChI=1S/C16H20BrN3O2/c17-12-7-10(15(18)9-5-6-19-8-11(9)12)16(22)20-13-3-1-2-4-14(13)21/h5,7-8,13-14,19,21H,1-4,6,18H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyCCDBDHLKZBJKRJ-KBPBESRZSA-N
MW366.26 g/mol
LogP0.19
Rot. Bonds2

About 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide

5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide (PubChem CID 90290587) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide.

Molecular Properties

Compound Name5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide
PubChem CID90290587
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide
SMILESNc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Br)c2c1=CCNC=2
InChIInChI=1S/C16H20BrN3O2/c17-12-7-10(15(18)9-5-6-19-8-11(9)12)16(22)20-13-3-1-2-4-14(13)21/h5,7-8,13-14,19,21H,1-4,6,18H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyCCDBDHLKZBJKRJ-KBPBESRZSA-N
XLogP0.19
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]-3,4-dimethylbenzamide
CID 135309339
5-amino-2-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 62365234
2-amino-4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 107221910
2,4-dibromo-N-(2-hydroxycycloheptyl)benzamide
CID 107939682
5-amino-N-(2-hydroxycyclohexyl)-2,4-dimethylbenzamide
CID 102705498
2-amino-5-fluoro-N-(2-hydroxycyclohexyl)benzamide
CID 62366282
4-amino-3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 107221679
2-amino-5-bromo-N-(2-hydroxycyclohexyl)pyridine-3-carboxamide
CID 62359305
5-bromo-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927973
3-amino-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 45086848
5-amino-2-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]pyridine-4-carboxamide
CID 114089621
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-1H-indole-3-carboxamide
CID 107211254

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide?
The IUPAC name of 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide (CID 90290587) is 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide.
What is the SMILES notation for 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide?
The canonical SMILES for 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide is Nc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Br)c2c1=CCNC=2.
What is the InChIKey of 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide?
The InChIKey is CCDBDHLKZBJKRJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c17-12-7-10(15(18)9-5-6-19-8-11(9)12)16(22)20-13-3-1-2-4-14(13)21/h5,7-8,13-14,19,21H,1-4,6,18H2,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide?
5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide has a molecular weight of 366.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydroisoquinoline-6-carboxamide is sourced from PubChem (CID 90290587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).