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

C22H32N6O3 — CID 47026652

IUPAC1-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
SMILESCN1C(=O)N(CC(=O)N2CCCC2c2nnc3n2CCCCC3)C(=O)C12CCCCC2
InChIInChI=1S/C22H32N6O3/c1-25-21(31)28(20(30)22(25)11-5-3-6-12-22)15-18(29)26-14-8-9-16(26)19-24-23-17-10-4-2-7-13-27(17)19/h16H,2-15H2,1H3
InChIKeyPURNWENCVJUOPC-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.26
Rot. Bonds3

About 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

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 (PubChem CID 47026652) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID47026652
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name1-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
SMILESCN1C(=O)N(CC(=O)N2CCCC2c2nnc3n2CCCCC3)C(=O)C12CCCCC2
InChIInChI=1S/C22H32N6O3/c1-25-21(31)28(20(30)22(25)11-5-3-6-12-22)15-18(29)26-14-8-9-16(26)19-24-23-17-10-4-2-7-13-27(17)19/h16H,2-15H2,1H3
InChIKeyPURNWENCVJUOPC-UHFFFAOYSA-N
XLogP2.26
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)N(CC(=O)N2CCCC2c2nnc3n2CCCCC3)C(=O)C12CCCCC2.
What is the InChIKey of 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?
The InChIKey is PURNWENCVJUOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-25-21(31)28(20(30)22(25)11-5-3-6-12-22)15-18(29)26-14-8-9-16(26)19-24-23-17-10-4-2-7-13-27(17)19/h16H,2-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 428.54 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 47026652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).