[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate

C26H30ClN5O3 — CID 154638718

IUPAC[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C26H30ClN5O3/c1-31(2)16-25(33)35-21-14-18-13-19(27)8-11-22(18)32-23(15-21)29-30-26(32)17-6-9-20(10-7-17)34-24-5-3-4-12-28-24/h3-5,8,11-13,17,20-21H,6-7,9-10,14-16H2,1-2H3
InChIKeyKEDUSLZYNWUVKL-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.99
Rot. Bonds6

About [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate

[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate (PubChem CID 154638718) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate
PubChem CID154638718
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C26H30ClN5O3/c1-31(2)16-25(33)35-21-14-18-13-19(27)8-11-22(18)32-23(15-21)29-30-26(32)17-6-9-20(10-7-17)34-24-5-3-4-12-28-24/h3-5,8,11-13,17,20-21H,6-7,9-10,14-16H2,1-2H3
InChIKeyKEDUSLZYNWUVKL-UHFFFAOYSA-N
XLogP3.99
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate?
The IUPAC name of [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate (CID 154638718) is [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate is CN(C)CC(=O)OC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate?
The InChIKey is KEDUSLZYNWUVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-31(2)16-25(33)35-21-14-18-13-19(27)8-11-22(18)32-23(15-21)29-30-26(32)17-6-9-20(10-7-17)34-24-5-3-4-12-28-24/h3-5,8,11-13,17,20-21H,6-7,9-10,14-16H2,1-2H3.
What are the key properties of [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate?
[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate has a molecular weight of 496.01 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 154638718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).