methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate

C23H25ClN6O2 — CID 21064041

IUPACmethyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
SMILESCOC(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C23H25ClN6O2/c1-32-22(31)15-28-13-17-12-18(24)5-6-19(17)30-21(14-28)26-27-23(30)16-7-10-29(11-8-16)20-4-2-3-9-25-20/h2-6,9,12,16H,7-8,10-11,13-15H2,1H3
InChIKeyCLMSLPQJOCGQKV-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate

methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate (PubChem CID 21064041) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
PubChem CID21064041
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Namemethyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
SMILESCOC(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C23H25ClN6O2/c1-32-22(31)15-28-13-17-12-18(24)5-6-19(17)30-21(14-28)26-27-23(30)16-7-10-29(11-8-16)20-4-2-3-9-25-20/h2-6,9,12,16H,7-8,10-11,13-15H2,1H3
InChIKeyCLMSLPQJOCGQKV-UHFFFAOYSA-N
XLogP3.19
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate?
The IUPAC name of methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate (CID 21064041) is methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate is COC(=O)CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate?
The InChIKey is CLMSLPQJOCGQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-32-22(31)15-28-13-17-12-18(24)5-6-19(17)30-21(14-28)26-27-23(30)16-7-10-29(11-8-16)20-4-2-3-9-25-20/h2-6,9,12,16H,7-8,10-11,13-15H2,1H3.
What are the key properties of methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate?
methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 452.95 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 21064041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).