(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H30N2O6 — CID 1139568

IUPAC(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-3-29-19-14-18(24-9-11-28-12-10-24)20(30-4-2)13-17(19)23-21(25)15-7-5-6-8-16(15)22(26)27/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,23,25)(H,26,27)/t15-,16-/m1/s1
InChIKeyBRATWIAGEUUOTN-HZPDHXFCSA-N
MW418.49 g/mol
LogP2.93
Rot. Bonds8

About (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1139568) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1139568
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-3-29-19-14-18(24-9-11-28-12-10-24)20(30-4-2)13-17(19)23-21(25)15-7-5-6-8-16(15)22(26)27/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,23,25)(H,26,27)/t15-,16-/m1/s1
InChIKeyBRATWIAGEUUOTN-HZPDHXFCSA-N
XLogP2.93
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-nitrocyclopropane-1-carboxamide
CID 55771739
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
CID 98215981
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
(3S)-1-cyclopentyl-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40974407
6-chloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 43013526
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
2-(1-adamantyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4877971
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7738305
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55576251

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1139568) is (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BRATWIAGEUUOTN-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-3-29-19-14-18(24-9-11-28-12-10-24)20(30-4-2)13-17(19)23-21(25)15-7-5-6-8-16(15)22(26)27/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,23,25)(H,26,27)/t15-,16-/m1/s1.
What are the key properties of (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1139568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).