(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide

C24H34ClN3O — CID 98282549

IUPAC(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2C)CC1
InChIInChI=1S/C24H34ClN3O/c1-3-27-6-8-28(9-7-27)21-5-4-20(10-17(21)2)26-22(29)23-12-18-11-19(13-23)15-24(25,14-18)16-23/h4-5,10,18-19H,3,6-9,11-16H2,1-2H3,(H,26,29)/t18-,19-,23?,24?/m1/s1
InChIKeyGSHOQKHLSGGOHF-UOYQGRGCSA-N
MW416.01 g/mol
LogP4.65
Rot. Bonds4

About (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide

(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide (PubChem CID 98282549) has the molecular formula C24H34ClN3O and a molecular weight of 416.01 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide
PubChem CID98282549
Molecular FormulaC24H34ClN3O
Molecular Weight416.01 g/mol
Exact Mass415.24
IUPAC Name(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2C)CC1
InChIInChI=1S/C24H34ClN3O/c1-3-27-6-8-28(9-7-27)21-5-4-20(10-17(21)2)26-22(29)23-12-18-11-19(13-23)15-24(25,14-18)16-23/h4-5,10,18-19H,3,6-9,11-16H2,1-2H3,(H,26,29)/t18-,19-,23?,24?/m1/s1
InChIKeyGSHOQKHLSGGOHF-UOYQGRGCSA-N
XLogP4.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide (CID 98282549) is (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide is CCN1CCN(c2ccc(NC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc2C)CC1.
What is the InChIKey of (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide?
The InChIKey is GSHOQKHLSGGOHF-UOYQGRGCSA-N. The full InChI is InChI=1S/C24H34ClN3O/c1-3-27-6-8-28(9-7-27)21-5-4-20(10-17(21)2)26-22(29)23-12-18-11-19(13-23)15-24(25,14-18)16-23/h4-5,10,18-19H,3,6-9,11-16H2,1-2H3,(H,26,29)/t18-,19-,23?,24?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide has a molecular weight of 416.01 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 98282549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).