[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone

C16H23N5O3 — CID 97368908

IUPAC[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
SMILESCN(C)CCOC[C@H]1CN(C(=O)c2ccoc2)Cc2nnn(C)c21
InChIInChI=1S/C16H23N5O3/c1-19(2)5-7-24-11-13-8-21(16(22)12-4-6-23-10-12)9-14-15(13)20(3)18-17-14/h4,6,10,13H,5,7-9,11H2,1-3H3/t13-/m1/s1
InChIKeySYSOQMKAQYPDGG-CYBMUJFWSA-N
MW333.39 g/mol
LogP0.73
Rot. Bonds6

About [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone

[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone (PubChem CID 97368908) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
PubChem CID97368908
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
SMILESCN(C)CCOC[C@H]1CN(C(=O)c2ccoc2)Cc2nnn(C)c21
InChIInChI=1S/C16H23N5O3/c1-19(2)5-7-24-11-13-8-21(16(22)12-4-6-23-10-12)9-14-15(13)20(3)18-17-14/h4,6,10,13H,5,7-9,11H2,1-3H3/t13-/m1/s1
InChIKeySYSOQMKAQYPDGG-CYBMUJFWSA-N
XLogP0.73
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97368921
2-cyclopent-2-en-1-yl-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 131653621
1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131690199
(E)-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131689827
[(7S)-7-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
CID 97368383
[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
CID 97382719
furan-2-yl-[(7R)-7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 97383259
N,N-dimethyl-2-[[(7R)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine
CID 97383300
1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 131644405
N,N-dimethyl-2-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 134072220
[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone
CID 155874434
[1-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
CID 131659554

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone?
The IUPAC name of [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone (CID 97368908) is [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone is CN(C)CCOC[C@H]1CN(C(=O)c2ccoc2)Cc2nnn(C)c21.
What is the InChIKey of [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone?
The InChIKey is SYSOQMKAQYPDGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-19(2)5-7-24-11-13-8-21(16(22)12-4-6-23-10-12)9-14-15(13)20(3)18-17-14/h4,6,10,13H,5,7-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone?
[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone has a molecular weight of 333.39 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 97368908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).