6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C40H42Cl2FN9O — CID 134196684

IUPAC6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc4c3CCN(C3COC3)C4)nn2)CC1
InChIInChI=1S/C40H42Cl2FN9O/c1-40(2,3)51-13-9-28(10-14-51)52-21-36(48-49-52)39(31-6-4-5-24-20-50(12-11-30(24)31)29-22-53-23-29)47-27-15-32-37(46-26-7-8-35(43)33(41)16-26)25(18-44)19-45-38(32)34(42)17-27/h4-8,15-17,19,21,28-29,39,47H,9-14,20,22-23H2,1-3H3,(H,45,46)
InChIKeyQWTQKNAPEMAQSY-UHFFFAOYSA-N
MW754.74 g/mol
LogP8.28
Rot. Bonds8

About 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134196684) has the molecular formula C40H42Cl2FN9O and a molecular weight of 754.74 g/mol. Its IUPAC name is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID134196684
Molecular FormulaC40H42Cl2FN9O
Molecular Weight754.74 g/mol
Exact Mass753.29
IUPAC Name6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc4c3CCN(C3COC3)C4)nn2)CC1
InChIInChI=1S/C40H42Cl2FN9O/c1-40(2,3)51-13-9-28(10-14-51)52-21-36(48-49-52)39(31-6-4-5-24-20-50(12-11-30(24)31)29-22-53-23-29)47-27-15-32-37(46-26-7-8-35(43)33(41)16-26)25(18-44)19-45-38(32)34(42)17-27/h4-8,15-17,19,21,28-29,39,47H,9-14,20,22-23H2,1-3H3,(H,45,46)
InChIKeyQWTQKNAPEMAQSY-UHFFFAOYSA-N
XLogP8.28
TPSA107.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134196684) is 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc4c3CCN(C3COC3)C4)nn2)CC1.
What is the InChIKey of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is QWTQKNAPEMAQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2FN9O/c1-40(2,3)51-13-9-28(10-14-51)52-21-36(48-49-52)39(31-6-4-5-24-20-50(12-11-30(24)31)29-22-53-23-29)47-27-15-32-37(46-26-7-8-35(43)33(41)16-26)25(18-44)19-45-38(32)34(42)17-27/h4-8,15-17,19,21,28-29,39,47H,9-14,20,22-23H2,1-3H3,(H,45,46).
What are the key properties of 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 754.74 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).