[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C35H33F3N4O3 — CID 59727444

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CC2CC2[C@H]1CN1CCCC1
InChIInChI=1S/C35H33F3N4O3/c36-35(37,38)25-7-3-21(4-8-25)17-39-33-16-28(34(43)42-18-24-14-26(24)30(42)19-41-11-1-2-12-41)27-13-22(5-9-29(27)40-33)23-6-10-31-32(15-23)45-20-44-31/h3-10,13,15-16,24,26,30H,1-2,11-12,14,17-20H2,(H,39,40)/t24?,26?,30-/m1/s1
InChIKeyYFCOGQXEHJFTFM-TVZUZJEFSA-N
MW614.67 g/mol
LogP6.82
Rot. Bonds7

About [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 59727444) has the molecular formula C35H33F3N4O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID59727444
Molecular FormulaC35H33F3N4O3
Molecular Weight614.67 g/mol
Exact Mass614.25
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CC2CC2[C@H]1CN1CCCC1
InChIInChI=1S/C35H33F3N4O3/c36-35(37,38)25-7-3-21(4-8-25)17-39-33-16-28(34(43)42-18-24-14-26(24)30(42)19-41-11-1-2-12-41)27-13-22(5-9-29(27)40-33)23-6-10-31-32(15-23)45-20-44-31/h3-10,13,15-16,24,26,30H,1-2,11-12,14,17-20H2,(H,39,40)/t24?,26?,30-/m1/s1
InChIKeyYFCOGQXEHJFTFM-TVZUZJEFSA-N
XLogP6.82
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 59727444) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CC2CC2[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is YFCOGQXEHJFTFM-TVZUZJEFSA-N. The full InChI is InChI=1S/C35H33F3N4O3/c36-35(37,38)25-7-3-21(4-8-25)17-39-33-16-28(34(43)42-18-24-14-26(24)30(42)19-41-11-1-2-12-41)27-13-22(5-9-29(27)40-33)23-6-10-31-32(15-23)45-20-44-31/h3-10,13,15-16,24,26,30H,1-2,11-12,14,17-20H2,(H,39,40)/t24?,26?,30-/m1/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 614.67 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 59727444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).