methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate

C23H24ClN7O2 — CID 137485095

IUPACmethyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate
SMILESCOC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CCN(c4ncccn4)CC3)nnc2C12CC2
InChIInChI=1S/C23H24ClN7O2/c1-33-22(32)30-14-16-13-17(24)3-4-18(16)31-19(27-28-20(31)23(30)7-8-23)15-5-11-29(12-6-15)21-25-9-2-10-26-21/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3
InChIKeyOHBNXHTYTJMVCI-UHFFFAOYSA-N
MW465.95 g/mol
LogP3.67
Rot. Bonds2

About methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate

methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate (PubChem CID 137485095) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate
PubChem CID137485095
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Namemethyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate
SMILESCOC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CCN(c4ncccn4)CC3)nnc2C12CC2
InChIInChI=1S/C23H24ClN7O2/c1-33-22(32)30-14-16-13-17(24)3-4-18(16)31-19(27-28-20(31)23(30)7-8-23)15-5-11-29(12-6-15)21-25-9-2-10-26-21/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3
InChIKeyOHBNXHTYTJMVCI-UHFFFAOYSA-N
XLogP3.67
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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
cyclopropyl 8-chloro-4-methyl-1-(2-pyrimidin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485295
8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485882
methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137484995
methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137486930
methyl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485132
8-chloro-5-methyl-1-[1-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485248
1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[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]ethyl]-N-methylpentan-3-amine;hydrochloride
CID 142777614
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-(1-fluorocyclopropyl)methanone
CID 137484930
1-[8-chloro-1-[1-(3-chlorophenyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485277
1-[[8-chloro-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]methyl]cyclopropane-1-carbonitrile
CID 137486864

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate?
The IUPAC name of methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate (CID 137485095) is methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate.
What is the SMILES notation for methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate?
The canonical SMILES for methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate is COC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CCN(c4ncccn4)CC3)nnc2C12CC2.
What is the InChIKey of methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate?
The InChIKey is OHBNXHTYTJMVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-33-22(32)30-14-16-13-17(24)3-4-18(16)31-19(27-28-20(31)23(30)7-8-23)15-5-11-29(12-6-15)21-25-9-2-10-26-21/h2-4,9-10,13,15H,5-8,11-12,14H2,1H3.
What are the key properties of methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate?
methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate has a molecular weight of 465.95 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-1-(1-pyrimidin-2-ylpiperidin-4-yl)spiro[6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 137485095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).