(1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C20H27N3O5 — CID 7219187

IUPAC(1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c(N2CCOCC2)[nH+]1
InChIInChI=1S/C20H27N3O5/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/h4-5,14-15H,6-11H2,1-3H3,(H,21,24)(H,25,26)/t14-,15-/m0/s1
InChIKeyDIVFCXSCSKRRAQ-GJZGRUSLSA-N
MW389.45 g/mol
LogP0.40
Rot. Bonds5

About (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

(1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7219187) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7219187
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c(N2CCOCC2)[nH+]1
InChIInChI=1S/C20H27N3O5/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/h4-5,14-15H,6-11H2,1-3H3,(H,21,24)(H,25,26)/t14-,15-/m0/s1
InChIKeyDIVFCXSCSKRRAQ-GJZGRUSLSA-N
XLogP0.40
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7219186
6-[(6-methoxy-2-morpholin-4-yl-3-pyridinyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2826406
3,4-dimethyl-6-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4139595
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744
6-[(2-methoxy-6-morpholin-4-yl-3,4-dihydropyridin-5-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 24870221
6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17379150
N-(2,4-dimorpholin-4-ylphenyl)-2-methylcyclopropane-1-carboxamide
CID 112761839
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
(1R,6S)-6-[(4-ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7409849
1-N-(3,5-dimethylphenyl)-2-N-(2-morpholin-4-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141794
N-(5-bromo-2-morpholin-4-ylphenyl)-2-methylcyclopropane-1-carboxamide
CID 47109483
6-[(5-chloro-2-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6469206

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7219187) is (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is COc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)[O-])c(N2CCOCC2)[nH+]1.
What is the InChIKey of (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is DIVFCXSCSKRRAQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27N3O5/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/h4-5,14-15H,6-11H2,1-3H3,(H,21,24)(H,25,26)/t14-,15-/m0/s1.
What are the key properties of (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(6-methoxy-2-morpholin-4-ylpyridin-1-ium-3-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7219187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).