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

C24H35N3O5 — CID 69473229

IUPAC2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C24H35N3O5/c1-16(28)25-13-8-14-27-21-12-5-3-2-4-9-17(21)15-19(23(27)30)22(29)26-20-11-7-6-10-18(20)24(31)32/h15,18,20H,2-14H2,1H3,(H,25,28)(H,26,29)(H,31,32)
InChIKeyOHLVXMWILICWRF-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.41
Rot. Bonds7

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

2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69473229) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID69473229
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C24H35N3O5/c1-16(28)25-13-8-14-27-21-12-5-3-2-4-9-17(21)15-19(23(27)30)22(29)26-20-11-7-6-10-18(20)24(31)32/h15,18,20H,2-14H2,1H3,(H,25,28)(H,26,29)(H,31,32)
InChIKeyOHLVXMWILICWRF-UHFFFAOYSA-N
XLogP2.41
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 69473229) is 2-[[1-(3-acetamidopropyl)-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-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(=O)NCCCn1c2c(cc(C(=O)NC3CCCCC3C(=O)O)c1=O)CCCCCC2.
What is the InChIKey of 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OHLVXMWILICWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-16(28)25-13-8-14-27-21-12-5-3-2-4-9-17(21)15-19(23(27)30)22(29)26-20-11-7-6-10-18(20)24(31)32/h15,18,20H,2-14H2,1H3,(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-acetamidopropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69473229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).