8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline

C30H23F3N6O — CID 140791894

IUPAC8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1
InChIInChI=1S/C30H23F3N6O/c1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19/h4-15,18H,16-17H2,1,3H3
InChIKeyRPEVQQPSUKUTAD-UHFFFAOYSA-N
MW540.55 g/mol
LogP7.32
Rot. Bonds4

About 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline

8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline (PubChem CID 140791894) has the molecular formula C30H23F3N6O and a molecular weight of 540.55 g/mol. Its IUPAC name is 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline.

Molecular Properties

Compound Name8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline
PubChem CID140791894
Molecular FormulaC30H23F3N6O
Molecular Weight540.55 g/mol
Exact Mass540.19
IUPAC Name8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline
SMILES[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1
InChIInChI=1S/C30H23F3N6O/c1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19/h4-15,18H,16-17H2,1,3H3
InChIKeyRPEVQQPSUKUTAD-UHFFFAOYSA-N
XLogP7.32
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline with MolForge

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Related Compounds

4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
6-[(1S)-1-[8-fluoro-6-(1-methylimidazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 118732961
6-[[6-(3-Methoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 127046732
6-(difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-3-methoxyquinoline
CID 44181149
3-(6-Quinolylmethyl)-6-(4-benzyloxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57405872
8-Fluoro-7-(4-methoxy-5-methylpyridin-3-yl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 66576850
9-Fluoro-7-(5-methoxy-3-pyridinyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 66576930
1-(4-Fluorophenyl)-8-(4-methoxyphenyl)-2-methylimidazo[4,5-c]quinoline
CID 168295901
6-[(4-Cyclohexylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]quinoline
CID 3193431
8-(3-fluoro-4-methoxyphenyl)-N-(4-(3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)phenyl)quinazolin-2-amine
CID 54583279
4-[(1-Tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methoxyquinoline
CID 70687031
6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
CID 73293716

Frequently Asked Questions

What is the IUPAC name of 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline?
The IUPAC name of 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline (CID 140791894) is 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline.
What is the SMILES notation for 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline?
The canonical SMILES for 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline is [C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1.
What is the InChIKey of 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline?
The InChIKey is RPEVQQPSUKUTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O/c1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19/h4-15,18H,16-17H2,1,3H3.
What are the key properties of 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline?
8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline has a molecular weight of 540.55 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline is sourced from PubChem (CID 140791894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).