(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone

C19H31N5O — CID 56751030

IUPAC(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
SMILESCN1CCC2(CCCN(C(=O)c3nnc4n3CCCCC4)CC2)CC1
InChIInChI=1S/C19H31N5O/c1-22-13-8-19(9-14-22)7-5-11-23(15-10-19)18(25)17-21-20-16-6-3-2-4-12-24(16)17/h2-15H2,1H3
InChIKeyRQTFQDLVQUAWJP-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.34
Rot. Bonds1

About (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone

(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone (PubChem CID 56751030) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone.

Molecular Properties

Compound Name(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
PubChem CID56751030
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
SMILESCN1CCC2(CCCN(C(=O)c3nnc4n3CCCCC4)CC2)CC1
InChIInChI=1S/C19H31N5O/c1-22-13-8-19(9-14-22)7-5-11-23(15-10-19)18(25)17-21-20-16-6-3-2-4-12-24(16)17/h2-15H2,1H3
InChIKeyRQTFQDLVQUAWJP-UHFFFAOYSA-N
XLogP2.34
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-methyl-3,9-diazaspiro[5.6]dodecan-9-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 (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The IUPAC name of (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone (CID 56751030) is (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone.
What is the SMILES notation for (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The canonical SMILES for (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone is CN1CCC2(CCCN(C(=O)c3nnc4n3CCCCC4)CC2)CC1.
What is the InChIKey of (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
The InChIKey is RQTFQDLVQUAWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-22-13-8-19(9-14-22)7-5-11-23(15-10-19)18(25)17-21-20-16-6-3-2-4-12-24(16)17/h2-15H2,1H3.
What are the key properties of (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone?
(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone has a molecular weight of 345.49 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone is sourced from PubChem (CID 56751030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).