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

C18H29N5O2 — CID 131653621

IUPAC2-cyclopent-2-en-1-yl-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCN(C)CCOCC1CN(C(=O)CC2C=CCC2)Cc2nnn(C)c21
InChIInChI=1S/C18H29N5O2/c1-21(2)8-9-25-13-15-11-23(12-16-18(15)22(3)20-19-16)17(24)10-14-6-4-5-7-14/h4,6,14-15H,5,7-13H2,1-3H3
InChIKeyGRMMASUGZOYRKB-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.18
Rot. Bonds7

About 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

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 (PubChem CID 131653621) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID131653621
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-cyclopent-2-en-1-yl-1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCN(C)CCOCC1CN(C(=O)CC2C=CCC2)Cc2nnn(C)c21
InChIInChI=1S/C18H29N5O2/c1-21(2)8-9-25-13-15-11-23(12-16-18(15)22(3)20-19-16)17(24)10-14-6-4-5-7-14/h4,6,14-15H,5,7-13H2,1-3H3
InChIKeyGRMMASUGZOYRKB-UHFFFAOYSA-N
XLogP1.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-1-methyl-7-(prop-2-enoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97468668
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
1-[7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131689850
[(7S)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(furan-3-yl)methanone
CID 97368908
[(7R)-7-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-pyrimidin-4-ylmethanone
CID 97368921
2-[(1R)-cyclopent-2-en-1-yl]-1-[(7R)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97369064
(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
2-[(1S)-cyclopent-2-en-1-yl]-1-[(7R)-7-(ethoxymethyl)-1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone
CID 97415430
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
N,N-dimethyl-2-[[(7S)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]ethanamine
CID 97383301
2-[(1S)-cyclopent-2-en-1-yl]-1-[(4R)-4-(cyclopropylmethoxymethyl)-2-ethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 97368716
2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97468638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCOCC1CN(C(=O)CC2C=CCC2)Cc2nnn(C)c21.
What is the InChIKey of 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?
The InChIKey is GRMMASUGZOYRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-21(2)8-9-25-13-15-11-23(12-16-18(15)22(3)20-19-16)17(24)10-14-6-4-5-7-14/h4,6,14-15H,5,7-13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 347.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131653621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).