8-chloro-5-methyl-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]benzodiazepine

C23H25ClN6 — CID 137484978

IUPAC8-chloro-5-methyl-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]benzodiazepine
SMILESCc1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)n1
InChIInChI=1S/C23H25ClN6/c1-15-4-3-5-20(25-15)29-13-23(14-29)9-17(10-23)22-27-26-21-12-28(2)11-16-8-18(24)6-7-19(16)30(21)22/h3-8,17H,9-14H2,1-2H3
InChIKeyPSNSBTZSIDCYFK-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.95
Rot. Bonds2

About 8-chloro-5-methyl-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]benzodiazepine

8-chloro-5-methyl-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]benzodiazepine (PubChem CID 137484978) has the molecular formula C23H25ClN6 and a molecular weight of 420.95 g/mol. Its IUPAC name is 8-chloro-5-methyl-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]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-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]benzodiazepine
PubChem CID137484978
Molecular FormulaC23H25ClN6
Molecular Weight420.95 g/mol
Exact Mass420.18
IUPAC Name8-chloro-5-methyl-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]benzodiazepine
SMILESCc1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)n1
InChIInChI=1S/C23H25ClN6/c1-15-4-3-5-20(25-15)29-13-23(14-29)9-17(10-23)22-27-26-21-12-28(2)11-16-8-18(24)6-7-19(16)30(21)22/h3-8,17H,9-14H2,1-2H3
InChIKeyPSNSBTZSIDCYFK-UHFFFAOYSA-N
XLogP3.95
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-5-methyl-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]benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-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]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-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]benzodiazepine (CID 137484978) is 8-chloro-5-methyl-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]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-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]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-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]benzodiazepine is Cc1cccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)n1.
What is the InChIKey of 8-chloro-5-methyl-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]benzodiazepine?
The InChIKey is PSNSBTZSIDCYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6/c1-15-4-3-5-20(25-15)29-13-23(14-29)9-17(10-23)22-27-26-21-12-28(2)11-16-8-18(24)6-7-19(16)30(21)22/h3-8,17H,9-14H2,1-2H3.
What are the key properties of 8-chloro-5-methyl-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]benzodiazepine?
8-chloro-5-methyl-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]benzodiazepine has a molecular weight of 420.95 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-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]benzodiazepine is sourced from PubChem (CID 137484978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).