[7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone

C22H24N10O — CID 166328122

IUPAC[7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2ccnn2)c1)N1CC2CCCCC2(CNc2ccc3nnnn3n2)C1
InChIInChI=1S/C22H24N10O/c33-21(16-4-3-6-18(12-16)31-11-10-24-28-31)30-13-17-5-1-2-9-22(17,15-30)14-23-19-7-8-20-25-27-29-32(20)26-19/h3-4,6-8,10-12,17H,1-2,5,9,13-15H2,(H,23,26)
InChIKeyDSCZTXNRVFGKNQ-UHFFFAOYSA-N
MW444.50 g/mol
LogP1.84
Rot. Bonds5

About [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone

[7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone (PubChem CID 166328122) has the molecular formula C22H24N10O and a molecular weight of 444.50 g/mol. Its IUPAC name is [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone
PubChem CID166328122
Molecular FormulaC22H24N10O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name[7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2ccnn2)c1)N1CC2CCCCC2(CNc2ccc3nnnn3n2)C1
InChIInChI=1S/C22H24N10O/c33-21(16-4-3-6-18(12-16)31-11-10-24-28-31)30-13-17-5-1-2-9-22(17,15-30)14-23-19-7-8-20-25-27-29-32(20)26-19/h3-4,6-8,10-12,17H,1-2,5,9,13-15H2,(H,23,26)
InChIKeyDSCZTXNRVFGKNQ-UHFFFAOYSA-N
XLogP1.84
TPSA119.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone
CID 129484539
[1-[3-(triazol-1-yl)benzoyl]piperidin-2-yl]methyl morpholine-4-carboxylate
CID 126803064
(4,4-difluoro-3-hydroxypiperidin-1-yl)-[3-(triazol-1-yl)phenyl]methanone
CID 118496851
(2-cyclopropylmorpholin-4-yl)-[3-(triazol-1-yl)phenyl]methanone
CID 154799180
1-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]cycloheptan-1-ol
CID 78993011
1-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]cyclohexan-1-ol
CID 78990679
(4-cyclopentylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 128927605
(3-hydroxypiperidin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 110881986
[3-(methylamino)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 119490146
N-[(1-methylcyclopropyl)methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 103725068
(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704

Frequently Asked Questions

What is the IUPAC name of [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone (CID 166328122) is [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2ccnn2)c1)N1CC2CCCCC2(CNc2ccc3nnnn3n2)C1.
What is the InChIKey of [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone?
The InChIKey is DSCZTXNRVFGKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O/c33-21(16-4-3-6-18(12-16)31-11-10-24-28-31)30-13-17-5-1-2-9-22(17,15-30)14-23-19-7-8-20-25-27-29-32(20)26-19/h3-4,6-8,10-12,17H,1-2,5,9,13-15H2,(H,23,26).
What are the key properties of [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone?
[7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone has a molecular weight of 444.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-[3-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 166328122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).