3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol

C32H32ClN7O2 — CID 160828917

IUPAC3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol
SMILESC#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC4(O)COC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1
InChIInChI=1S/C32H32ClN7O2/c1-3-21-16-35-31-25(29(21)37-27(4-2)22-9-6-5-7-10-22)13-24(14-26(31)33)36-30(23-11-8-12-34-15-23)28-17-40(39-38-28)18-32(41)19-42-20-32/h1,5-17,27,30,36,38-39,41H,4,18-20H2,2H3,(H,35,37)/t27-,30+/m1/s1
InChIKeyUMPUOZNICKZOKX-OFSOJUDTSA-N
MW582.11 g/mol
LogP4.91
Rot. Bonds10

About 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol

3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol (PubChem CID 160828917) has the molecular formula C32H32ClN7O2 and a molecular weight of 582.11 g/mol. Its IUPAC name is 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol
PubChem CID160828917
Molecular FormulaC32H32ClN7O2
Molecular Weight582.11 g/mol
Exact Mass581.23
IUPAC Name3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol
SMILESC#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC4(O)COC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1
InChIInChI=1S/C32H32ClN7O2/c1-3-21-16-35-31-25(29(21)37-27(4-2)22-9-6-5-7-10-22)13-24(14-26(31)33)36-30(23-11-8-12-34-15-23)28-17-40(39-38-28)18-32(41)19-42-20-32/h1,5-17,27,30,36,38-39,41H,4,18-20H2,2H3,(H,35,37)/t27-,30+/m1/s1
InChIKeyUMPUOZNICKZOKX-OFSOJUDTSA-N
XLogP4.91
TPSA106.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.11
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol?
The IUPAC name of 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol (CID 160828917) is 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol.
What is the SMILES notation for 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol?
The canonical SMILES for 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC4(O)COC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.
What is the InChIKey of 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol?
The InChIKey is UMPUOZNICKZOKX-OFSOJUDTSA-N. The full InChI is InChI=1S/C32H32ClN7O2/c1-3-21-16-35-31-25(29(21)37-27(4-2)22-9-6-5-7-10-22)13-24(14-26(31)33)36-30(23-11-8-12-34-15-23)28-17-40(39-38-28)18-32(41)19-42-20-32/h1,5-17,27,30,36,38-39,41H,4,18-20H2,2H3,(H,35,37)/t27-,30+/m1/s1.
What are the key properties of 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol?
3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol has a molecular weight of 582.11 g/mol, XLogP of 4.91, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]methyl]oxetan-3-ol is sourced from PubChem (CID 160828917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).