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

C23H34N2O4 — CID 59718779

IUPAC4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C23H34N2O4/c26-21(27)13-8-14-24-22(28)19-15-18-11-6-1-2-7-12-20(18)25(23(19)29)16-17-9-4-3-5-10-17/h15,17H,1-14,16H2,(H,24,28)(H,26,27)
InChIKeyHGFXESIIMJTNAH-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.68
Rot. Bonds7

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

4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 59718779) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
PubChem CID59718779
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C23H34N2O4/c26-21(27)13-8-14-24-22(28)19-15-18-11-6-1-2-7-12-20(18)25(23(19)29)16-17-9-4-3-5-10-17/h15,17H,1-14,16H2,(H,24,28)(H,26,27)
InChIKeyHGFXESIIMJTNAH-UHFFFAOYSA-N
XLogP3.68
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]butanoic acid?
The IUPAC name of 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid (CID 59718779) is 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is HGFXESIIMJTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c26-21(27)13-8-14-24-22(28)19-15-18-11-6-1-2-7-12-20(18)25(23(19)29)16-17-9-4-3-5-10-17/h15,17H,1-14,16H2,(H,24,28)(H,26,27).
What are the key properties of 4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid?
4-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 402.54 g/mol, XLogP of 3.68, 7 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]butanoic acid is sourced from PubChem (CID 59718779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).