butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate

C24H29BrN4O3 — CID 98310824

IUPACbutyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1
InChIInChI=1S/C24H29BrN4O3/c1-2-3-8-32-20(30)18-4-6-19(7-5-18)27-21(31)23-10-16-9-17(11-23)13-24(12-16,14-23)29-15-26-22(25)28-29/h4-7,15-17H,2-3,8-14H2,1H3,(H,27,31)/t16-,17-,23?,24?/m0/s1
InChIKeyTXUGQGKZDGWGRC-GAAJCNLQSA-N
MW501.43 g/mol
LogP4.93
Rot. Bonds7

About butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate

butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (PubChem CID 98310824) has the molecular formula C24H29BrN4O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
PubChem CID98310824
Molecular FormulaC24H29BrN4O3
Molecular Weight501.43 g/mol
Exact Mass500.14
IUPAC Namebutyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1
InChIInChI=1S/C24H29BrN4O3/c1-2-3-8-32-20(30)18-4-6-19(7-5-18)27-21(31)23-10-16-9-17(11-23)13-24(12-16,14-23)29-15-26-22(25)28-29/h4-7,15-17H,2-3,8-14H2,1H3,(H,27,31)/t16-,17-,23?,24?/m0/s1
InChIKeyTXUGQGKZDGWGRC-GAAJCNLQSA-N
XLogP4.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)adamantane-1-carboxamide
CID 4985430
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-methylpyrazole-5-carboxamide
CID 98171064
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 19294479
3-(3-bromo-1,2,4-triazol-1-yl)-N-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide
CID 4319439
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311372
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dichlorophenyl)adamantane-1-carboxamide
CID 4049439
pentyl 4-(1-adamantylcarbamoylamino)benzoate
CID 11338104
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (CID 98310824) is butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1.
What is the InChIKey of butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The InChIKey is TXUGQGKZDGWGRC-GAAJCNLQSA-N. The full InChI is InChI=1S/C24H29BrN4O3/c1-2-3-8-32-20(30)18-4-6-19(7-5-18)27-21(31)23-10-16-9-17(11-23)13-24(12-16,14-23)29-15-26-22(25)28-29/h4-7,15-17H,2-3,8-14H2,1H3,(H,27,31)/t16-,17-,23?,24?/m0/s1.
What are the key properties of butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate has a molecular weight of 501.43 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 98310824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).