[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

C21H24Cl2N2O5 — CID 98294656

IUPAC[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H24Cl2N2O5/c1-29-16-3-2-14(22)5-15(16)18(27)25-24-17(26)10-30-19(28)20-6-12-4-13(7-20)9-21(23,8-12)11-20/h2-3,5,12-13H,4,6-11H2,1H3,(H,24,26)(H,25,27)/t12-,13-,20?,21?/m1/s1
InChIKeyCHPBYIBPNTXJOC-QQRKTFAASA-N
MW455.34 g/mol
LogP3.23
Rot. Bonds5

About [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 98294656) has the molecular formula C21H24Cl2N2O5 and a molecular weight of 455.34 g/mol. Its IUPAC name is [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
PubChem CID98294656
Molecular FormulaC21H24Cl2N2O5
Molecular Weight455.34 g/mol
Exact Mass454.11
IUPAC Name[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H24Cl2N2O5/c1-29-16-3-2-14(22)5-15(16)18(27)25-24-17(26)10-30-19(28)20-6-12-4-13(7-20)9-21(23,8-12)11-20/h2-3,5,12-13H,4,6-11H2,1H3,(H,24,26)(H,25,27)/t12-,13-,20?,21?/m1/s1
InChIKeyCHPBYIBPNTXJOC-QQRKTFAASA-N
XLogP3.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 3298477
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
trans-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019931
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556550
(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 11944444
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9472433
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088

Frequently Asked Questions

What is the IUPAC name of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (CID 98294656) is [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is CHPBYIBPNTXJOC-QQRKTFAASA-N. The full InChI is InChI=1S/C21H24Cl2N2O5/c1-29-16-3-2-14(22)5-15(16)18(27)25-24-17(26)10-30-19(28)20-6-12-4-13(7-20)9-21(23,8-12)11-20/h2-3,5,12-13H,4,6-11H2,1H3,(H,24,26)(H,25,27)/t12-,13-,20?,21?/m1/s1.
What are the key properties of [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 455.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98294656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).