6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C20H29N3O5 — CID 24870221

IUPAC6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1=NC(N2CCOCC2)=C(NC(=O)C2CC(C)=C(C)CC2C(=O)O)CC1
InChIInChI=1S/C20H29N3O5/c1-12-10-14(15(20(25)26)11-13(12)2)19(24)21-16-4-5-17(27-3)22-18(16)23-6-8-28-9-7-23/h14-15H,4-11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyZLMAIBNNDOLUPC-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.89
Rot. Bonds4

About 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 24870221) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID24870221
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1=NC(N2CCOCC2)=C(NC(=O)C2CC(C)=C(C)CC2C(=O)O)CC1
InChIInChI=1S/C20H29N3O5/c1-12-10-14(15(20(25)26)11-13(12)2)19(24)21-16-4-5-17(27-3)22-18(16)23-6-8-28-9-7-23/h14-15H,4-11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyZLMAIBNNDOLUPC-UHFFFAOYSA-N
XLogP1.89
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 24870221) is 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COC1=NC(N2CCOCC2)=C(NC(=O)C2CC(C)=C(C)CC2C(=O)O)CC1.
What is the InChIKey of 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZLMAIBNNDOLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-12-10-14(15(20(25)26)11-13(12)2)19(24)21-16-4-5-17(27-3)22-18(16)23-6-8-28-9-7-23/h14-15H,4-11H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 24870221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).