2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C20H29N5O2 — CID 47038054

IUPAC2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1CN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H29N5O2/c26-17-13-20(9-3-4-10-20)19(27)25(17)14-23-11-6-7-15(23)18-22-21-16-8-2-1-5-12-24(16)18/h15H,1-14H2
InChIKeyDMGUVINJCVFHCP-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.42
Rot. Bonds3

About 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 47038054) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID47038054
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1CN1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C20H29N5O2/c26-17-13-20(9-3-4-10-20)19(27)25(17)14-23-11-6-7-15(23)18-22-21-16-8-2-1-5-12-24(16)18/h15H,1-14H2
InChIKeyDMGUVINJCVFHCP-UHFFFAOYSA-N
XLogP2.42
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione with MolForge

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Related Compounds

cyclopentyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802662
cyclopentyl-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 36433570
cyclopentyl-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 36433578
cyclohexyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802659
3-cyclopentyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 45802664
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 46451080
1-methyl-3-[2-oxo-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47026652
2-cyclohexyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51078182
cyclohexyl-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 52024719
cyclohexyl-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 52024720
2-[[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 52260863
2-[[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 52260864

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 47038054) is 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1CN1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is DMGUVINJCVFHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c26-17-13-20(9-3-4-10-20)19(27)25(17)14-23-11-6-7-15(23)18-22-21-16-8-2-1-5-12-24(16)18/h15H,1-14H2.
What are the key properties of 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 371.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 47038054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).