4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide

C21H23N5O2 — CID 50958785

IUPAC4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide
SMILESCC1=NC2(CCN(Cc3ccc(C(=O)Nc4cccnc4)cc3)CC2)C(=O)N1
InChIInChI=1S/C21H23N5O2/c1-15-23-20(28)21(25-15)8-11-26(12-9-21)14-16-4-6-17(7-5-16)19(27)24-18-3-2-10-22-13-18/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,24,27)(H,23,25,28)
InChIKeyZXZZGFXQGPYQMB-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.22
Rot. Bonds4

About 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide

4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide (PubChem CID 50958785) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide
PubChem CID50958785
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide
SMILESCC1=NC2(CCN(Cc3ccc(C(=O)Nc4cccnc4)cc3)CC2)C(=O)N1
InChIInChI=1S/C21H23N5O2/c1-15-23-20(28)21(25-15)8-11-26(12-9-21)14-16-4-6-17(7-5-16)19(27)24-18-3-2-10-22-13-18/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,24,27)(H,23,25,28)
InChIKeyZXZZGFXQGPYQMB-UHFFFAOYSA-N
XLogP2.22
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-pyridin-3-ylbenzamide
CID 51197428
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921733
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
4-(aminomethyl)-N-pyridin-3-ylbenzamide
CID 16774572
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 40921983
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
4-[(1-aminocyclopentanecarbonyl)amino]-N-pyridin-3-ylbenzamide
CID 119844785
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
1,5-dimethyl-N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]pyrrole-2-carboxamide
CID 71929440
N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 87795824

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide (CID 50958785) is 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide is CC1=NC2(CCN(Cc3ccc(C(=O)Nc4cccnc4)cc3)CC2)C(=O)N1.
What is the InChIKey of 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide?
The InChIKey is ZXZZGFXQGPYQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-23-20(28)21(25-15)8-11-26(12-9-21)14-16-4-6-17(7-5-16)19(27)24-18-3-2-10-22-13-18/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,24,27)(H,23,25,28).
What are the key properties of 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide?
4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide has a molecular weight of 377.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)methyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 50958785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).