N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide

About N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide

N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide (PubChem CID 90521039) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound Name	N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
PubChem CID	90521039
Molecular Formula	C25H27N5O4
Molecular Weight	461.52 g/mol
Exact Mass	461.21
IUPAC Name	N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
SMILES	O=C(NCC1CCN(C(=O)c2cccnc2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChI	InChI=1S/C25H27N5O4/c31-21-13-19-12-20(11-17-4-2-8-30(21)22(17)19)28-24(33)23(32)27-14-16-5-9-29(10-6-16)25(34)18-3-1-7-26-15-18/h1,3,7,11-12,15-16H,2,4-6,8-10,13-14H2,(H,27,32)(H,28,33)
InChIKey	FGIUGOBQCMMSTR-UHFFFAOYSA-N
XLogP	1.52
TPSA	111.71 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?

The IUPAC name of N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide (CID 90521039) is N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide.

What is the SMILES notation for N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?

The canonical SMILES for N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide is O=C(NCC1CCN(C(=O)c2cccnc2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2.

What is the InChIKey of N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?

The InChIKey is FGIUGOBQCMMSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c31-21-13-19-12-20(11-17-4-2-8-30(21)22(17)19)28-24(33)23(32)27-14-16-5-9-29(10-6-16)25(34)18-3-1-7-26-15-18/h1,3,7,11-12,15-16H,2,4-6,8-10,13-14H2,(H,27,32)(H,28,33).

What are the key properties of N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide?

N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 461.52 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 90521039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).