2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium

C28H46N3O4+ — CID 59718837

IUPAC2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C28H45N3O4/c1-28(2,27(34)35-18-17-31(3,4)5)29-25(32)23-19-22-15-11-6-7-12-16-24(22)30(26(23)33)20-21-13-9-8-10-14-21/h19,21H,6-18,20H2,1-5H3/p+1
InChIKeyKKYHVGLNEIUPRQ-UHFFFAOYSA-O
MW488.69 g/mol
LogP3.85
Rot. Bonds8

About 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium

2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium (PubChem CID 59718837) has the molecular formula C28H46N3O4+ and a molecular weight of 488.69 g/mol. Its IUPAC name is 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium
PubChem CID59718837
Molecular FormulaC28H46N3O4+
Molecular Weight488.69 g/mol
Exact Mass488.35
IUPAC Name2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C28H45N3O4/c1-28(2,27(34)35-18-17-31(3,4)5)29-25(32)23-19-22-15-11-6-7-12-16-24(22)30(26(23)33)20-21-13-9-8-10-14-21/h19,21H,6-18,20H2,1-5H3/p+1
InChIKeyKKYHVGLNEIUPRQ-UHFFFAOYSA-O
XLogP3.85
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium (CID 59718837) is 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium?
The InChIKey is KKYHVGLNEIUPRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H45N3O4/c1-28(2,27(34)35-18-17-31(3,4)5)29-25(32)23-19-22-15-11-6-7-12-16-24(22)30(26(23)33)20-21-13-9-8-10-14-21/h19,21H,6-18,20H2,1-5H3/p+1.
What are the key properties of 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium?
2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium has a molecular weight of 488.69 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59718837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).