(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H25N3O4 — CID 1130084

IUPAC(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)C1
InChIInChI=1S/C23H25N3O4/c1-14-10-19(20(23(29)30)11-15(14)2)22(28)26-18-7-5-17(6-8-18)21(27)25-13-16-4-3-9-24-12-16/h3-9,12,19-20H,10-11,13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20+/m0/s1
InChIKeyILIGCSVGXRKHMZ-VQTJNVASSA-N
MW407.47 g/mol
LogP3.40
Rot. Bonds6

About (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1130084) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1130084
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)C1
InChIInChI=1S/C23H25N3O4/c1-14-10-19(20(23(29)30)11-15(14)2)22(28)26-18-7-5-17(6-8-18)21(27)25-13-16-4-3-9-24-12-16/h3-9,12,19-20H,10-11,13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20+/m0/s1
InChIKeyILIGCSVGXRKHMZ-VQTJNVASSA-N
XLogP3.40
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706
4-N-(4-tert-butylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047675
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
4-(ethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 62184718
4-[4-(propanoylamino)phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 153360745
trans-(1R,2R)-2-[[4-(benzylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 7366556
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352
4-N-(3-chloro-4-methylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047684
3-N-(4-acetylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055137
2-N-(4-acetylphenyl)-4-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087382
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1130084) is (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)C1.
What is the InChIKey of (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ILIGCSVGXRKHMZ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-10-19(20(23(29)30)11-15(14)2)22(28)26-18-7-5-17(6-8-18)21(27)25-13-16-4-3-9-24-12-16/h3-9,12,19-20H,10-11,13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20+/m0/s1.
What are the key properties of (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1130084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).