2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

C21H23N5O3 — CID 46972745

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cn2cncn2)cc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C21H23N5O3/c1-12(26-20(28)17-14-4-5-15(8-14)18(17)21(26)29)19(27)24-16-6-2-13(3-7-16)9-25-11-22-10-23-25/h2-3,6-7,10-12,14-15,17-18H,4-5,8-9H2,1H3,(H,24,27)
InChIKeyCDVXRGLBHMTXLK-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.68
Rot. Bonds5

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (PubChem CID 46972745) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
PubChem CID46972745
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cn2cncn2)cc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C21H23N5O3/c1-12(26-20(28)17-14-4-5-15(8-14)18(17)21(26)29)19(27)24-16-6-2-13(3-7-16)9-25-11-22-10-23-25/h2-3,6-7,10-12,14-15,17-18H,4-5,8-9H2,1H3,(H,24,27)
InChIKeyCDVXRGLBHMTXLK-UHFFFAOYSA-N
XLogP1.68
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62851988
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 7029722
5-oxo-1-propan-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 86929676
3-methyl-2-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 78858162
4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 120564502
2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119843461
3-piperidin-4-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 119843495
2-cyclopentyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86928588
(2S)-2-(4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 36518284
2-(4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 42955508
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 71964724
3-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119843462

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (CID 46972745) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is CC(C(=O)Nc1ccc(Cn2cncn2)cc1)N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is CDVXRGLBHMTXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-12(26-20(28)17-14-4-5-15(8-14)18(17)21(26)29)19(27)24-16-6-2-13(3-7-16)9-25-11-22-10-23-25/h2-3,6-7,10-12,14-15,17-18H,4-5,8-9H2,1H3,(H,24,27).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 393.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 46972745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).