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

C25H36N2O4 — CID 69474283

IUPAC1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C25H36N2O4/c28-23(26-14-12-19(13-15-26)25(30)31)21-16-20-10-6-1-2-7-11-22(20)27(24(21)29)17-18-8-4-3-5-9-18/h16,18-19H,1-15,17H2,(H,30,31)
InChIKeyTZAZYFKOLLFNKK-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.02
Rot. Bonds4

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

1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 69474283) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID69474283
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1
InChIInChI=1S/C25H36N2O4/c28-23(26-14-12-19(13-15-26)25(30)31)21-16-20-10-6-1-2-7-11-22(20)27(24(21)29)17-18-8-4-3-5-9-18/h16,18-19H,1-15,17H2,(H,30,31)
InChIKeyTZAZYFKOLLFNKK-UHFFFAOYSA-N
XLogP4.02
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid (CID 69474283) is 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)CC1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is TZAZYFKOLLFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c28-23(26-14-12-19(13-15-26)25(30)31)21-16-20-10-6-1-2-7-11-22(20)27(24(21)29)17-18-8-4-3-5-9-18/h16,18-19H,1-15,17H2,(H,30,31).
What are the key properties of 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid?
1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 428.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69474283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).