N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide

C23H26N6O3 — CID 121107876

IUPACN'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
SMILESO=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C23H26N6O3/c30-20-12-17-11-18(10-16-2-1-7-29(20)21(16)17)27-23(32)22(31)26-13-15-3-8-28(9-4-15)19-14-24-5-6-25-19/h5-6,10-11,14-15H,1-4,7-9,12-13H2,(H,26,31)(H,27,32)
InChIKeySGYQWACCKGKUGQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.28
Rot. Bonds4

About N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide

N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide (PubChem CID 121107876) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 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-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
PubChem CID121107876
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC NameN'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
SMILESO=C(NCC1CCN(c2cnccn2)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C23H26N6O3/c30-20-12-17-11-18(10-16-2-1-7-29(20)21(16)17)27-23(32)22(31)26-13-15-3-8-28(9-4-15)19-14-24-5-6-25-19/h5-6,10-11,14-15H,1-4,7-9,12-13H2,(H,26,31)(H,27,32)
InChIKeySGYQWACCKGKUGQ-UHFFFAOYSA-N
XLogP1.28
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107875
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
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121107805
N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109844
methyl 4-[[2-oxo-2-[(1-pyrazin-2-ylpiperidin-4-yl)methylamino]acetyl]amino]benzoate
CID 121107856
N'-(4-propan-2-ylphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 71786344
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 121108041
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107855
N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 121107873
N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109843
3-cyclopentyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]propanamide
CID 121109042
N-prop-2-enyl-N'-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide
CID 121107808

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-pyrazin-2-ylpiperidin-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-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide (CID 121107876) is N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-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-pyrazin-2-ylpiperidin-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-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide is O=C(NCC1CCN(c2cnccn2)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-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide?
The InChIKey is SGYQWACCKGKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-20-12-17-11-18(10-16-2-1-7-29(20)21(16)17)27-23(32)22(31)26-13-15-3-8-28(9-4-15)19-14-24-5-6-25-19/h5-6,10-11,14-15H,1-4,7-9,12-13H2,(H,26,31)(H,27,32).
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-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide?
N'-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide has a molecular weight of 434.50 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrazin-2-ylpiperidin-4-yl)methyl]oxamide is sourced from PubChem (CID 121107876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).