8-chloro-5-cyclopropyl-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C26H29ClN6O — CID 137485480

IUPAC8-chloro-5-cyclopropyl-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccc(C)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1
InChIInChI=1S/C26H29ClN6O/c1-16-3-8-22(34-2)25(28-16)32-14-26(15-32)10-18(11-26)24-30-29-23-13-31(20-5-6-20)12-17-9-19(27)4-7-21(17)33(23)24/h3-4,7-9,18,20H,5-6,10-15H2,1-2H3
InChIKeyNAVOFCYTJURWKL-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.49
Rot. Bonds4

About 8-chloro-5-cyclopropyl-1-[2-(3-methoxy-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-cyclopropyl-1-[2-(3-methoxy-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 137485480) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-1-[2-(3-methoxy-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-cyclopropyl-1-[2-(3-methoxy-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 CID137485480
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name8-chloro-5-cyclopropyl-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccc(C)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1
InChIInChI=1S/C26H29ClN6O/c1-16-3-8-22(34-2)25(28-16)32-14-26(15-32)10-18(11-26)24-30-29-23-13-31(20-5-6-20)12-17-9-19(27)4-7-21(17)33(23)24/h3-4,7-9,18,20H,5-6,10-15H2,1-2H3
InChIKeyNAVOFCYTJURWKL-UHFFFAOYSA-N
XLogP4.49
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[2-(3-methoxy-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-cyclopropyl-1-[2-(3-methoxy-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 137485480) is 8-chloro-5-cyclopropyl-1-[2-(3-methoxy-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-cyclopropyl-1-[2-(3-methoxy-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-cyclopropyl-1-[2-(3-methoxy-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 COc1ccc(C)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[2-(3-methoxy-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 NAVOFCYTJURWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-16-3-8-22(34-2)25(28-16)32-14-26(15-32)10-18(11-26)24-30-29-23-13-31(20-5-6-20)12-17-9-19(27)4-7-21(17)33(23)24/h3-4,7-9,18,20H,5-6,10-15H2,1-2H3.
What are the key properties of 8-chloro-5-cyclopropyl-1-[2-(3-methoxy-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-cyclopropyl-1-[2-(3-methoxy-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 477.01 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopropyl-1-[2-(3-methoxy-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 137485480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).