4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C26H39N3O4 — CID 69473269

IUPAC4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN1CCCC1Cn1c2c(cc(C(=O)NC3CCC(C(=O)O)CC3)c1=O)CCCCCC2
InChIInChI=1S/C26H39N3O4/c1-2-28-15-7-9-21(28)17-29-23-10-6-4-3-5-8-19(23)16-22(25(29)31)24(30)27-20-13-11-18(12-14-20)26(32)33/h16,18,20-21H,2-15,17H2,1H3,(H,27,30)(H,32,33)
InChIKeyJWFGEHNUIJZGQX-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.36
Rot. Bonds6

About 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69473269) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID69473269
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN1CCCC1Cn1c2c(cc(C(=O)NC3CCC(C(=O)O)CC3)c1=O)CCCCCC2
InChIInChI=1S/C26H39N3O4/c1-2-28-15-7-9-21(28)17-29-23-10-6-4-3-5-8-19(23)16-22(25(29)31)24(30)27-20-13-11-18(12-14-20)26(32)33/h16,18,20-21H,2-15,17H2,1H3,(H,27,30)(H,32,33)
InChIKeyJWFGEHNUIJZGQX-UHFFFAOYSA-N
XLogP3.36
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-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 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 69473269) is 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CCN1CCCC1Cn1c2c(cc(C(=O)NC3CCC(C(=O)O)CC3)c1=O)CCCCCC2.
What is the InChIKey of 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JWFGEHNUIJZGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-2-28-15-7-9-21(28)17-29-23-10-6-4-3-5-8-19(23)16-22(25(29)31)24(30)27-20-13-11-18(12-14-20)26(32)33/h16,18,20-21H,2-15,17H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 457.62 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69473269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).