(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid

C23H19ClN2O6 — CID 142632900

IUPAC(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1NC(=O)[C@@H]1C#C[C@@H](C(=O)O)CC1
InChIInChI=1S/C23H19ClN2O6/c24-16-6-7-18(26-21(27)14-2-4-15(5-3-14)23(29)30)17(10-16)22(28)25-11-13-1-8-19-20(9-13)32-12-31-19/h1,6-10,14-15H,2,4,11-12H2,(H,25,28)(H,26,27)(H,29,30)/t14-,15-/m0/s1
InChIKeyQIVDATBRRFFQFN-GJZGRUSLSA-N
MW454.87 g/mol
LogP3.05
Rot. Bonds6

About (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid

(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid (PubChem CID 142632900) has the molecular formula C23H19ClN2O6 and a molecular weight of 454.87 g/mol. Its IUPAC name is (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid
PubChem CID142632900
Molecular FormulaC23H19ClN2O6
Molecular Weight454.87 g/mol
Exact Mass454.09
IUPAC Name(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1NC(=O)[C@@H]1C#C[C@@H](C(=O)O)CC1
InChIInChI=1S/C23H19ClN2O6/c24-16-6-7-18(26-21(27)14-2-4-15(5-3-14)23(29)30)17(10-16)22(28)25-11-13-1-8-19-20(9-13)32-12-31-19/h1,6-10,14-15H,2,4,11-12H2,(H,25,28)(H,26,27)(H,29,30)/t14-,15-/m0/s1
InChIKeyQIVDATBRRFFQFN-GJZGRUSLSA-N
XLogP3.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
CID 22360863
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 19701915
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide
CID 22360845
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzamide
CID 19701944
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999501
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120783585

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid?
The IUPAC name of (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid (CID 142632900) is (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid?
The canonical SMILES for (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid is O=C(NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1NC(=O)[C@@H]1C#C[C@@H](C(=O)O)CC1.
What is the InChIKey of (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid?
The InChIKey is QIVDATBRRFFQFN-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H19ClN2O6/c24-16-6-7-18(26-21(27)14-2-4-15(5-3-14)23(29)30)17(10-16)22(28)25-11-13-1-8-19-20(9-13)32-12-31-19/h1,6-10,14-15H,2,4,11-12H2,(H,25,28)(H,26,27)(H,29,30)/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid?
(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid has a molecular weight of 454.87 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid is sourced from PubChem (CID 142632900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).