[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone

C21H35N5O — CID 45220559

IUPAC[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
SMILESCC(C)(C)CN1CCCC2(CCN(C(=O)c3nnc4n3CCCCC4)C2)C1
InChIInChI=1S/C21H35N5O/c1-20(2,3)14-24-11-7-9-21(15-24)10-13-25(16-21)19(27)18-23-22-17-8-5-4-6-12-26(17)18/h4-16H2,1-3H3
InChIKeyDUJYJJKCQQWQIP-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.98
Rot. Bonds2

About [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone

[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone (PubChem CID 45220559) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone.

Molecular Properties

Compound Name[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
PubChem CID45220559
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
SMILESCC(C)(C)CN1CCCC2(CCN(C(=O)c3nnc4n3CCCCC4)C2)C1
InChIInChI=1S/C21H35N5O/c1-20(2,3)14-24-11-7-9-21(15-24)10-13-25(16-21)19(27)18-23-22-17-8-5-4-6-12-26(17)18/h4-16H2,1-3H3
InChIKeyDUJYJJKCQQWQIP-UHFFFAOYSA-N
XLogP2.98
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The IUPAC name of [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone (CID 45220559) is [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone.
What is the SMILES notation for [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The canonical SMILES for [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone is CC(C)(C)CN1CCCC2(CCN(C(=O)c3nnc4n3CCCCC4)C2)C1.
What is the InChIKey of [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The InChIKey is DUJYJJKCQQWQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-20(2,3)14-24-11-7-9-21(15-24)10-13-25(16-21)19(27)18-23-22-17-8-5-4-6-12-26(17)18/h4-16H2,1-3H3.
What are the key properties of [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
[9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone has a molecular weight of 373.55 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone is sourced from PubChem (CID 45220559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).