[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C23H24F3N7O4 — CID 139301790

IUPAC[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCOc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c([N+](=O)[O-])cnc2c1
InChIInChI=1S/C23H24F3N7O4/c1-13-11-30(20-16-4-3-14(37-2)9-17(16)27-10-18(20)33(35)36)6-5-15(13)21(34)31-7-8-32-19(12-31)28-29-22(32)23(24,25)26/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeySYUPAGXNKDGSRQ-HIFRSBDPSA-N
MW519.48 g/mol
LogP3.27
Rot. Bonds4

About [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 139301790) has the molecular formula C23H24F3N7O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID139301790
Molecular FormulaC23H24F3N7O4
Molecular Weight519.48 g/mol
Exact Mass519.18
IUPAC Name[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCOc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c([N+](=O)[O-])cnc2c1
InChIInChI=1S/C23H24F3N7O4/c1-13-11-30(20-16-4-3-14(37-2)9-17(16)27-10-18(20)33(35)36)6-5-15(13)21(34)31-7-8-32-19(12-31)28-29-22(32)23(24,25)26/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeySYUPAGXNKDGSRQ-HIFRSBDPSA-N
XLogP3.27
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 139301790) is [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is COc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c([N+](=O)[O-])cnc2c1.
What is the InChIKey of [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is SYUPAGXNKDGSRQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H24F3N7O4/c1-13-11-30(20-16-4-3-14(37-2)9-17(16)27-10-18(20)33(35)36)6-5-15(13)21(34)31-7-8-32-19(12-31)28-29-22(32)23(24,25)26/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 519.48 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(7-methoxy-3-nitroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 139301790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).