1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C22H35N3O2 — CID 71660182

IUPAC1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCCn1c2c(cc(C(=O)NC3CCN(C)CC3)c1=O)CCCCCC2
InChIInChI=1S/C22H35N3O2/c1-3-4-13-25-20-10-8-6-5-7-9-17(20)16-19(22(25)27)21(26)23-18-11-14-24(2)15-12-18/h16,18H,3-15H2,1-2H3,(H,23,26)
InChIKeyNTSQQRGUOXVMIN-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.13
Rot. Bonds5

About 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 71660182) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID71660182
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCCCCn1c2c(cc(C(=O)NC3CCN(C)CC3)c1=O)CCCCCC2
InChIInChI=1S/C22H35N3O2/c1-3-4-13-25-20-10-8-6-5-7-9-17(20)16-19(22(25)27)21(26)23-18-11-14-24(2)15-12-18/h16,18H,3-15H2,1-2H3,(H,23,26)
InChIKeyNTSQQRGUOXVMIN-UHFFFAOYSA-N
XLogP3.13
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 71660182) is 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CCCCn1c2c(cc(C(=O)NC3CCN(C)CC3)c1=O)CCCCCC2.
What is the InChIKey of 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is NTSQQRGUOXVMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-3-4-13-25-20-10-8-6-5-7-9-17(20)16-19(22(25)27)21(26)23-18-11-14-24(2)15-12-18/h16,18H,3-15H2,1-2H3,(H,23,26).
What are the key properties of 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 373.54 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(1-methylpiperidin-4-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 71660182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).