1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C22H32N2O5 — CID 70696001

IUPAC1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C22H32N2O5/c1-29-14-13-24-18-10-6-3-2-5-9-16(18)15-17(20(24)26)19(25)23-22(21(27)28)11-7-4-8-12-22/h15H,2-14H2,1H3,(H,23,25)(H,27,28)
InChIKeyYJKQHGPKXWKUOY-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.67
Rot. Bonds6

About 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 70696001) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID70696001
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C22H32N2O5/c1-29-14-13-24-18-10-6-3-2-5-9-16(18)15-17(20(24)26)19(25)23-22(21(27)28)11-7-4-8-12-22/h15H,2-14H2,1H3,(H,23,25)(H,27,28)
InChIKeyYJKQHGPKXWKUOY-UHFFFAOYSA-N
XLogP2.67
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 70696001) is 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is COCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YJKQHGPKXWKUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-29-14-13-24-18-10-6-3-2-5-9-16(18)15-17(20(24)26)19(25)23-22(21(27)28)11-7-4-8-12-22/h15H,2-14H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70696001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).