2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

C30H36FN7O — CID 159859538

IUPAC2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
SMILESCc1cccc(-c2c(C)cc3c(nc(O[C@@H](C)CN(C)C)c4nnn([C@H]5CCN[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C30H36FN7O/c1-17-8-7-9-23(20(17)4)25-18(2)14-24-27(26(25)31)34-30(39-19(3)16-37(5)6)28-29(24)38(36-35-28)22-11-13-33-21(15-22)10-12-32/h7-9,14,19,21-22,33H,10-11,13,15-16H2,1-6H3/t19-,21+,22-/m0/s1
InChIKeyNQYPHTVJAKLAMY-NNWRFLSQSA-N
MW529.66 g/mol
LogP5.25
Rot. Bonds7

About 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 159859538) has the molecular formula C30H36FN7O and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
PubChem CID159859538
Molecular FormulaC30H36FN7O
Molecular Weight529.66 g/mol
Exact Mass529.30
IUPAC Name2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
SMILESCc1cccc(-c2c(C)cc3c(nc(O[C@@H](C)CN(C)C)c4nnn([C@H]5CCN[C@H](CC#N)C5)c43)c2F)c1C
InChIInChI=1S/C30H36FN7O/c1-17-8-7-9-23(20(17)4)25-18(2)14-24-27(26(25)31)34-30(39-19(3)16-37(5)6)28-29(24)38(36-35-28)22-11-13-33-21(15-22)10-12-32/h7-9,14,19,21-22,33H,10-11,13,15-16H2,1-6H3/t19-,21+,22-/m0/s1
InChIKeyNQYPHTVJAKLAMY-NNWRFLSQSA-N
XLogP5.25
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 159859538) is 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is Cc1cccc(-c2c(C)cc3c(nc(O[C@@H](C)CN(C)C)c4nnn([C@H]5CCN[C@H](CC#N)C5)c43)c2F)c1C.
What is the InChIKey of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
The InChIKey is NQYPHTVJAKLAMY-NNWRFLSQSA-N. The full InChI is InChI=1S/C30H36FN7O/c1-17-8-7-9-23(20(17)4)25-18(2)14-24-27(26(25)31)34-30(39-19(3)16-37(5)6)28-29(24)38(36-35-28)22-11-13-33-21(15-22)10-12-32/h7-9,14,19,21-22,33H,10-11,13,15-16H2,1-6H3/t19-,21+,22-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?
2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 529.66 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 159859538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).