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

C23H34N2O5 — CID 67519877

IUPAC2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(c(O)c(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C23H34N2O5/c1-2-3-14-25-18-13-7-5-4-6-11-16(18)20(26)19(22(25)28)21(27)24-17-12-9-8-10-15(17)23(29)30/h15,17,26H,2-14H2,1H3,(H,24,27)(H,29,30)
InChIKeyRZBURBBRMUHMDP-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.39
Rot. Bonds6

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

2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 67519877) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID67519877
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c2c(c(O)c(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C23H34N2O5/c1-2-3-14-25-18-13-7-5-4-6-11-16(18)20(26)19(22(25)28)21(27)24-17-12-9-8-10-15(17)23(29)30/h15,17,26H,2-14H2,1H3,(H,24,27)(H,29,30)
InChIKeyRZBURBBRMUHMDP-UHFFFAOYSA-N
XLogP3.39
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 67519877) is 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CCCCn1c2c(c(O)c(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2.
What is the InChIKey of 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is RZBURBBRMUHMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-2-3-14-25-18-13-7-5-4-6-11-16(18)20(26)19(22(25)28)21(27)24-17-12-9-8-10-15(17)23(29)30/h15,17,26H,2-14H2,1H3,(H,24,27)(H,29,30).
What are the key properties of 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 418.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67519877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).