8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H27ClN6 — CID 137485290

IUPAC8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)CC2)n1
InChIInChI=1S/C24H27ClN6/c1-16-3-2-4-22(26-16)29-11-9-17(10-12-29)24-28-27-23-15-30(20-6-7-20)14-18-13-19(25)5-8-21(18)31(23)24/h2-5,8,13,17,20H,6-7,9-12,14-15H2,1H3
InChIKeyNNKIHIUNFKECQL-UHFFFAOYSA-N
MW434.98 g/mol
LogP4.49
Rot. Bonds3

About 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485290) has the molecular formula C24H27ClN6 and a molecular weight of 434.98 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485290
Molecular FormulaC24H27ClN6
Molecular Weight434.98 g/mol
Exact Mass434.20
IUPAC Name8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1cccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)CC2)n1
InChIInChI=1S/C24H27ClN6/c1-16-3-2-4-22(26-16)29-11-9-17(10-12-29)24-28-27-23-15-30(20-6-7-20)14-18-13-19(25)5-8-21(18)31(23)24/h2-5,8,13,17,20H,6-7,9-12,14-15H2,1H3
InChIKeyNNKIHIUNFKECQL-UHFFFAOYSA-N
XLogP4.49
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.98
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-chloro-5-cyclopropyl-1-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485520
3-[8-chloro-1-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
CID 137486428
8-chloro-1-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486517
3-[4-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]-5-cyclopropyl-1,2,4-oxadiazole
CID 137485136
8-chloro-1-[1-(4,6-dimethyl-2-pyridinyl)piperidin-4-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485740
6-[4-(8-chloro-5-propanoyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 137485149
8-chloro-5-methyl-1-(1-phenylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485026
2-[8-chloro-1-[1-(5-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propanenitrile
CID 137486917
8-chloro-5-cyclopropyl-1-[2-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485674
1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485103
8-chloro-1-[2-(3-fluoro-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137486526
6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide
CID 21064022

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485290) is 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1cccc(N2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)CC2)n1.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is NNKIHIUNFKECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6/c1-16-3-2-4-22(26-16)29-11-9-17(10-12-29)24-28-27-23-15-30(20-6-7-20)14-18-13-19(25)5-8-21(18)31(23)24/h2-5,8,13,17,20H,6-7,9-12,14-15H2,1H3.
What are the key properties of 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 434.98 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopropyl-1-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).