1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide

C20H27N7O2 — CID 128738142

IUPAC1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2nc(-c3ccncc3)n[nH]2)CC12CCCCC2
InChIInChI=1S/C20H27N7O2/c1-15(28)27-12-11-26(14-20(27)7-3-2-4-8-20)19(29)22-13-17-23-18(25-24-17)16-5-9-21-10-6-16/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H,22,29)(H,23,24,25)
InChIKeyNBAORAGRCAMTOS-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.94
Rot. Bonds3

About 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide

1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 128738142) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID128738142
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCc2nc(-c3ccncc3)n[nH]2)CC12CCCCC2
InChIInChI=1S/C20H27N7O2/c1-15(28)27-12-11-26(14-20(27)7-3-2-4-8-20)19(29)22-13-17-23-18(25-24-17)16-5-9-21-10-6-16/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H,22,29)(H,23,24,25)
InChIKeyNBAORAGRCAMTOS-UHFFFAOYSA-N
XLogP1.94
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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(5R)-3,5-dimethyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4H-1,2-oxazole-5-carboxamide
CID 124757478
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea
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1-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
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3-(4-fluorophenyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]morpholine-4-carboxamide
CID 154802459
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine
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1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide (CID 128738142) is 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide is CC(=O)N1CCN(C(=O)NCc2nc(-c3ccncc3)n[nH]2)CC12CCCCC2.
What is the InChIKey of 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is NBAORAGRCAMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-15(28)27-12-11-26(14-20(27)7-3-2-4-8-20)19(29)22-13-17-23-18(25-24-17)16-5-9-21-10-6-16/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H,22,29)(H,23,24,25).
What are the key properties of 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide?
1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 128738142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).