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

C27H34N2O4 — CID 70696133

IUPAC4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C27H34N2O4/c30-25(28-17-19-12-14-21(15-13-19)27(32)33)23-16-22-10-6-1-2-7-11-24(22)29(26(23)31)18-20-8-4-3-5-9-20/h12-16,20H,1-11,17-18H2,(H,28,30)(H,32,33)
InChIKeyAGLJBZAGIPLHTK-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.72
Rot. Bonds6

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

4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 70696133) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID70696133
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C27H34N2O4/c30-25(28-17-19-12-14-21(15-13-19)27(32)33)23-16-22-10-6-1-2-7-11-24(22)29(26(23)31)18-20-8-4-3-5-9-20/h12-16,20H,1-11,17-18H2,(H,28,30)(H,32,33)
InChIKeyAGLJBZAGIPLHTK-UHFFFAOYSA-N
XLogP4.72
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid (CID 70696133) is 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1.
What is the InChIKey of 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is AGLJBZAGIPLHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c30-25(28-17-19-12-14-21(15-13-19)27(32)33)23-16-22-10-6-1-2-7-11-24(22)29(26(23)31)18-20-8-4-3-5-9-20/h12-16,20H,1-11,17-18H2,(H,28,30)(H,32,33).
What are the key properties of 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 450.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 70696133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).