[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H30N4O4 — CID 92594074

IUPAC[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O4/c1-28-17-13-16(14-18(29-2)20(17)30-3)22(27)25-11-8-15(9-12-25)21-24-23-19-7-5-4-6-10-26(19)21/h13-15H,4-12H2,1-3H3
InChIKeyWRJBNDUICSAWHI-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.05
Rot. Bonds5

About [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 92594074) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID92594074
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O4/c1-28-17-13-16(14-18(29-2)20(17)30-3)22(27)25-11-8-15(9-12-25)21-24-23-19-7-5-4-6-10-26(19)21/h13-15H,4-12H2,1-3H3
InChIKeyWRJBNDUICSAWHI-UHFFFAOYSA-N
XLogP3.05
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)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 [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 92594074) is [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)cc(OC)c1OC.
What is the InChIKey of [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WRJBNDUICSAWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-28-17-13-16(14-18(29-2)20(17)30-3)22(27)25-11-8-15(9-12-25)21-24-23-19-7-5-4-6-10-26(19)21/h13-15H,4-12H2,1-3H3.
What are the key properties of [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 414.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 92594074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).