1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C21H30N4O2 — CID 23587730

IUPAC1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCCn1c2c(cc(C(=O)NCCc3cnc[nH]3)c1=O)CCCCCC2
InChIInChI=1S/C21H30N4O2/c1-2-3-12-25-19-9-7-5-4-6-8-16(19)13-18(21(25)27)20(26)23-11-10-17-14-22-15-24-17/h13-15H,2-12H2,1H3,(H,22,24)(H,23,26)
InChIKeyLPRXFACWVYTKBG-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.00
Rot. Bonds7

About 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 23587730) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID23587730
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCCn1c2c(cc(C(=O)NCCc3cnc[nH]3)c1=O)CCCCCC2
InChIInChI=1S/C21H30N4O2/c1-2-3-12-25-19-9-7-5-4-6-8-16(19)13-18(21(25)27)20(26)23-11-10-17-14-22-15-24-17/h13-15H,2-12H2,1H3,(H,22,24)(H,23,26)
InChIKeyLPRXFACWVYTKBG-UHFFFAOYSA-N
XLogP3.00
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 23587730) is 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CCCCn1c2c(cc(C(=O)NCCc3cnc[nH]3)c1=O)CCCCCC2.
What is the InChIKey of 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is LPRXFACWVYTKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-2-3-12-25-19-9-7-5-4-6-8-16(19)13-18(21(25)27)20(26)23-11-10-17-14-22-15-24-17/h13-15H,2-12H2,1H3,(H,22,24)(H,23,26).
What are the key properties of 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 23587730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).