1-[[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 69474632

IUPAC1-[[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)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H39N3O4/c1-2-28-16-10-12-20(28)18-29-22-13-7-4-3-6-11-19(22)17-21(24(29)31)23(30)27-26(25(32)33)14-8-5-9-15-26/h17,20H,2-16,18H2,1H3,(H,27,30)(H,32,33)
InChIKeyHBSZJRALJOTEST-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.51
Rot. Bonds6

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

1-[[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 69474632) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[[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 Name1-[[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 CID69474632
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Name1-[[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)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C26H39N3O4/c1-2-28-16-10-12-20(28)18-29-22-13-7-4-3-6-11-19(22)17-21(24(29)31)23(30)27-26(25(32)33)14-8-5-9-15-26/h17,20H,2-16,18H2,1H3,(H,27,30)(H,32,33)
InChIKeyHBSZJRALJOTEST-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[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 1-[[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 1-[[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 69474632) is 1-[[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 1-[[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 1-[[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)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 1-[[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 HBSZJRALJOTEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-2-28-16-10-12-20(28)18-29-22-13-7-4-3-6-11-19(22)17-21(24(29)31)23(30)27-26(25(32)33)14-8-5-9-15-26/h17,20H,2-16,18H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 1-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[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 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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 69474632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).