(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide

C18H25BrN4O — CID 99803798

IUPAC(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
SMILESCc1ccc(NCCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)nn1
InChIInChI=1S/C18H25BrN4O/c1-12-2-3-15(23-22-12)20-4-5-21-16(24)17-7-13-6-14(8-17)10-18(19,9-13)11-17/h2-3,13-14H,4-11H2,1H3,(H,20,23)(H,21,24)/t13-,14-,17?,18?/m1/s1
InChIKeyJSTVRWBSKAQRBP-JDPPGYRCSA-N
MW393.33 g/mol
LogP3.05
Rot. Bonds5

About (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide

(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide (PubChem CID 99803798) has the molecular formula C18H25BrN4O and a molecular weight of 393.33 g/mol. Its IUPAC name is (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
PubChem CID99803798
Molecular FormulaC18H25BrN4O
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
SMILESCc1ccc(NCCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)nn1
InChIInChI=1S/C18H25BrN4O/c1-12-2-3-15(23-22-12)20-4-5-21-16(24)17-7-13-6-14(8-17)10-18(19,9-13)11-17/h2-3,13-14H,4-11H2,1H3,(H,20,23)(H,21,24)/t13-,14-,17?,18?/m1/s1
InChIKeyJSTVRWBSKAQRBP-JDPPGYRCSA-N
XLogP3.05
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 134056530
(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
CID 98392780
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
CID 102603733
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
CID 55795509
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5R,7R)-3-bromo-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]adamantane-1-carboxamide
CID 98508174
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide (CID 99803798) is (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide is Cc1ccc(NCCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)nn1.
What is the InChIKey of (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide?
The InChIKey is JSTVRWBSKAQRBP-JDPPGYRCSA-N. The full InChI is InChI=1S/C18H25BrN4O/c1-12-2-3-15(23-22-12)20-4-5-21-16(24)17-7-13-6-14(8-17)10-18(19,9-13)11-17/h2-3,13-14H,4-11H2,1H3,(H,20,23)(H,21,24)/t13-,14-,17?,18?/m1/s1.
What are the key properties of (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide?
(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide has a molecular weight of 393.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 99803798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).