(1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid

C20H27N3O5 — CID 71450076

IUPAC(1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@H]2CCC(C)=C(C)[C@@H]2C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C20H27N3O5/c1-12-4-5-14(17(13(12)2)20(25)26)19(24)21-15-6-7-16(27-3)22-18(15)23-8-10-28-11-9-23/h6-7,14,17H,4-5,8-11H2,1-3H3,(H,21,24)(H,25,26)/t14-,17-/m0/s1
InChIKeyOOPOBXGVKJPEGI-YOEHRIQHSA-N
MW389.45 g/mol
LogP2.31
Rot. Bonds5

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

(1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid (PubChem CID 71450076) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid
PubChem CID71450076
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@H]2CCC(C)=C(C)[C@@H]2C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C20H27N3O5/c1-12-4-5-14(17(13(12)2)20(25)26)19(24)21-15-6-7-16(27-3)22-18(15)23-8-10-28-11-9-23/h6-7,14,17H,4-5,8-11H2,1-3H3,(H,21,24)(H,25,26)/t14-,17-/m0/s1
InChIKeyOOPOBXGVKJPEGI-YOEHRIQHSA-N
XLogP2.31
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.31
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 (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid (CID 71450076) is (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid is COc1ccc(NC(=O)[C@H]2CCC(C)=C(C)[C@@H]2C(=O)O)c(N2CCOCC2)n1.
What is the InChIKey of (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is OOPOBXGVKJPEGI-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-4-5-14(17(13(12)2)20(25)26)19(24)21-15-6-7-16(27-3)22-18(15)23-8-10-28-11-9-23/h6-7,14,17H,4-5,8-11H2,1-3H3,(H,21,24)(H,25,26)/t14-,17-/m0/s1.
What are the key properties of (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid?
(1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-2,3-dimethylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 71450076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).