(2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

C15H14N6O3 — CID 167933327

IUPAC(2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESC[C@H]1c2cc(C(=O)O)ccc2O[C@H]1CNc1ccc2nnnn2n1
InChIInChI=1S/C15H14N6O3/c1-8-10-6-9(15(22)23)2-3-11(10)24-12(8)7-16-13-4-5-14-17-19-20-21(14)18-13/h2-6,8,12H,7H2,1H3,(H,16,18)(H,22,23)/t8-,12-/m0/s1
InChIKeyNSFBMXFHVNWWNM-UFBFGSQYSA-N
MW326.32 g/mol
LogP1.19
Rot. Bonds4

About (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

(2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 167933327) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID167933327
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name(2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESC[C@H]1c2cc(C(=O)O)ccc2O[C@H]1CNc1ccc2nnnn2n1
InChIInChI=1S/C15H14N6O3/c1-8-10-6-9(15(22)23)2-3-11(10)24-12(8)7-16-13-4-5-14-17-19-20-21(14)18-13/h2-6,8,12H,7H2,1H3,(H,16,18)(H,22,23)/t8-,12-/m0/s1
InChIKeyNSFBMXFHVNWWNM-UFBFGSQYSA-N
XLogP1.19
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-5-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]furan-3-carboxylic acid
CID 78980675
1-(dimethylamino)-2-methyl-3-(tetrazolo[1,5-b]pyridazin-6-ylamino)propan-2-ol
CID 113320128
tert-butyl N-[2-(tetrazolo[1,5-b]pyridazin-6-ylamino)ethyl]carbamate
CID 47453715
N-[(4-methylmorpholin-2-yl)methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 78986336
N-[(1-methylcyclopropyl)methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 103725068
N-(2,2-dimethylbutyl)tetrazolo[1,5-b]pyridazin-6-amine
CID 103462537
2,2-dimethyl-N'-(tetrazolo[1,5-b]pyridazin-6-yl)propane-1,3-diamine
CID 115366197
N-(oxolan-3-ylmethyl)tetrazolo[1,5-b]pyridazin-6-amine
CID 47184942
N,N-dimethyl-4-(tetrazolo[1,5-b]pyridazin-6-ylamino)benzamide
CID 24650274
1-piperidin-1-yl-2-(tetrazolo[1,5-b]pyridazin-6-ylamino)ethanone
CID 47280701
2-ethyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]butan-1-ol
CID 113334685
N-(2-methyl-2-morpholin-4-ylpropyl)tetrazolo[1,5-b]pyridazin-6-amine
CID 17449664

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 167933327) is (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid is C[C@H]1c2cc(C(=O)O)ccc2O[C@H]1CNc1ccc2nnnn2n1.
What is the InChIKey of (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is NSFBMXFHVNWWNM-UFBFGSQYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-8-10-6-9(15(22)23)2-3-11(10)24-12(8)7-16-13-4-5-14-17-19-20-21(14)18-13/h2-6,8,12H,7H2,1H3,(H,16,18)(H,22,23)/t8-,12-/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid?
(2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 326.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 167933327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).