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

C26H32N2O4 — CID 70687770

IUPAC4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C26H32N2O4/c29-24(27-21-14-12-19(13-15-21)26(31)32)22-16-20-10-6-1-2-7-11-23(20)28(25(22)30)17-18-8-4-3-5-9-18/h12-16,18H,1-11,17H2,(H,27,29)(H,31,32)
InChIKeyLUWILVRLYFAKPQ-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.04
Rot. Bonds5

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

4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid (PubChem CID 70687770) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid
PubChem CID70687770
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)cc1
InChIInChI=1S/C26H32N2O4/c29-24(27-21-14-12-19(13-15-21)26(31)32)22-16-20-10-6-1-2-7-11-23(20)28(25(22)30)17-18-8-4-3-5-9-18/h12-16,18H,1-11,17H2,(H,27,29)(H,31,32)
InChIKeyLUWILVRLYFAKPQ-UHFFFAOYSA-N
XLogP5.04
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.04
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]benzoic acid?
The IUPAC name of 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid (CID 70687770) is 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]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]benzoic acid?
The canonical SMILES for 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=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]benzoic acid?
The InChIKey is LUWILVRLYFAKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-24(27-21-14-12-19(13-15-21)26(31)32)22-16-20-10-6-1-2-7-11-23(20)28(25(22)30)17-18-8-4-3-5-9-18/h12-16,18H,1-11,17H2,(H,27,29)(H,31,32).
What are the key properties of 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid?
4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 436.55 g/mol, XLogP of 5.04, 5 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]benzoic acid is sourced from PubChem (CID 70687770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).