[6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C33H33FN4O3 — CID 59727241

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2cccc(F)c2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C33H33FN4O3/c34-25-6-3-5-22(15-25)19-35-32-18-28(33(39)38-14-4-7-26(38)20-37-12-1-2-13-37)27-16-23(8-10-29(27)36-32)24-9-11-30-31(17-24)41-21-40-30/h3,5-6,8-11,15-18,26H,1-2,4,7,12-14,19-21H2,(H,35,36)/t26-/m0/s1
InChIKeyZVVLRLRSNRJZAK-SANMLTNESA-N
MW552.65 g/mol
LogP6.08
Rot. Bonds7

About [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727241) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727241
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2cccc(F)c2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C33H33FN4O3/c34-25-6-3-5-22(15-25)19-35-32-18-28(33(39)38-14-4-7-26(38)20-37-12-1-2-13-37)27-16-23(8-10-29(27)36-32)24-9-11-30-31(17-24)41-21-40-30/h3,5-6,8-11,15-18,26H,1-2,4,7,12-14,19-21H2,(H,35,36)/t26-/m0/s1
InChIKeyZVVLRLRSNRJZAK-SANMLTNESA-N
XLogP6.08
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727241) is [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2cccc(F)c2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZVVLRLRSNRJZAK-SANMLTNESA-N. The full InChI is InChI=1S/C33H33FN4O3/c34-25-6-3-5-22(15-25)19-35-32-18-28(33(39)38-14-4-7-26(38)20-37-12-1-2-13-37)27-16-23(8-10-29(27)36-32)24-9-11-30-31(17-24)41-21-40-30/h3,5-6,8-11,15-18,26H,1-2,4,7,12-14,19-21H2,(H,35,36)/t26-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 552.65 g/mol, XLogP of 6.08, 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-[(3-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).