6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C36H42ClFN10O2 — CID 138708998

IUPAC6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@](O)(C3=CN(CCC4CN(C(C)(C)C)NNO4)NN3)c3ccc(F)cc3)cc12)c1ccccc1
InChIInChI=1S/C36H42ClFN10O2/c1-5-31(23-9-7-6-8-10-23)41-33-24(19-39)20-40-34-29(33)17-27(18-30(34)37)42-36(49,25-11-13-26(38)14-12-25)32-22-47(44-43-32)16-15-28-21-48(35(2,3)4)45-46-50-28/h6-14,17-18,20,22,28,31,42-46,49H,5,15-16,21H2,1-4H3,(H,40,41)/t28?,31-,36+/m1/s1
InChIKeyYWXRNBGPZGATTE-CDSHELAISA-N
MW701.25 g/mol
LogP5.70
Rot. Bonds11

About 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 138708998) has the molecular formula C36H42ClFN10O2 and a molecular weight of 701.25 g/mol. Its IUPAC name is 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID138708998
Molecular FormulaC36H42ClFN10O2
Molecular Weight701.25 g/mol
Exact Mass700.32
IUPAC Name6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@](O)(C3=CN(CCC4CN(C(C)(C)C)NNO4)NN3)c3ccc(F)cc3)cc12)c1ccccc1
InChIInChI=1S/C36H42ClFN10O2/c1-5-31(23-9-7-6-8-10-23)41-33-24(19-39)20-40-34-29(33)17-27(18-30(34)37)42-36(49,25-11-13-26(38)14-12-25)32-22-47(44-43-32)16-15-28-21-48(35(2,3)4)45-46-50-28/h6-14,17-18,20,22,28,31,42-46,49H,5,15-16,21H2,1-4H3,(H,40,41)/t28?,31-,36+/m1/s1
InChIKeyYWXRNBGPZGATTE-CDSHELAISA-N
XLogP5.70
TPSA144.80 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500701.25
LogP ≤ 55.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 138708998) is 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@](O)(C3=CN(CCC4CN(C(C)(C)C)NNO4)NN3)c3ccc(F)cc3)cc12)c1ccccc1.
What is the InChIKey of 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The InChIKey is YWXRNBGPZGATTE-CDSHELAISA-N. The full InChI is InChI=1S/C36H42ClFN10O2/c1-5-31(23-9-7-6-8-10-23)41-33-24(19-39)20-40-34-29(33)17-27(18-30(34)37)42-36(49,25-11-13-26(38)14-12-25)32-22-47(44-43-32)16-15-28-21-48(35(2,3)4)45-46-50-28/h6-14,17-18,20,22,28,31,42-46,49H,5,15-16,21H2,1-4H3,(H,40,41)/t28?,31-,36+/m1/s1.
What are the key properties of 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 701.25 g/mol, XLogP of 5.70, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[3-[2-(4-tert-butyloxatriazinan-6-yl)ethyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)-hydroxymethyl]amino]-8-chloro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 138708998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).