(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide

C22H30Cl2N3O+ — CID 7775022

IUPAC(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)CC1
InChIInChI=1S/C22H29Cl2N3O/c1-26-4-6-27(7-5-26)19-3-2-17(23)9-18(19)25-20(28)21-10-15-8-16(11-21)13-22(24,12-15)14-21/h2-3,9,15-16H,4-8,10-14H2,1H3,(H,25,28)/p+1/t15-,16+,21?,22?
InChIKeyJCFKDKSBZRFALD-MBWAJUJLSA-O
MW423.41 g/mol
LogP3.19
Rot. Bonds3

About (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide (PubChem CID 7775022) has the molecular formula C22H30Cl2N3O+ and a molecular weight of 423.41 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide
PubChem CID7775022
Molecular FormulaC22H30Cl2N3O+
Molecular Weight423.41 g/mol
Exact Mass422.18
IUPAC Name(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide
SMILESC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)CC1
InChIInChI=1S/C22H29Cl2N3O/c1-26-4-6-27(7-5-26)19-3-2-17(23)9-18(19)25-20(28)21-10-15-8-16(11-21)13-22(24,12-15)14-21/h2-3,9,15-16H,4-8,10-14H2,1H3,(H,25,28)/p+1/t15-,16+,21?,22?
InChIKeyJCFKDKSBZRFALD-MBWAJUJLSA-O
XLogP3.19
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide
CID 2680095
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
CID 8933968
(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2379502
(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide
CID 98282549
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 2125109
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
(1S)-2,2-dichloro-N-(5-chloro-2-piperidin-1-ylphenyl)-1-methylcyclopropane-1-carboxamide
CID 26209054
N-(2-bromo-5-chlorophenyl)adamantane-1-carboxamide
CID 81261991
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2670112
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide (CID 7775022) is (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide is C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)CC1.
What is the InChIKey of (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide?
The InChIKey is JCFKDKSBZRFALD-MBWAJUJLSA-O. The full InChI is InChI=1S/C22H29Cl2N3O/c1-26-4-6-27(7-5-26)19-3-2-17(23)9-18(19)25-20(28)21-10-15-8-16(11-21)13-22(24,12-15)14-21/h2-3,9,15-16H,4-8,10-14H2,1H3,(H,25,28)/p+1/t15-,16+,21?,22?.
What are the key properties of (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide has a molecular weight of 423.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 7775022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).