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

C34H34FN3O3 — CID 59727684

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(CCc2ccccc2F)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C34H34FN3O3/c35-30-8-2-1-6-23(30)9-12-26-20-29(34(39)38-17-5-7-27(38)21-37-15-3-4-16-37)28-18-24(10-13-31(28)36-26)25-11-14-32-33(19-25)41-22-40-32/h1-2,6,8,10-11,13-14,18-20,27H,3-5,7,9,12,15-17,21-22H2/t27-/m0/s1
InChIKeyBKYBXRRWFYAFIP-MHZLTWQESA-N
MW551.66 g/mol
LogP6.26
Rot. Bonds7

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

[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727684) has the molecular formula C34H34FN3O3 and a molecular weight of 551.66 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727684
Molecular FormulaC34H34FN3O3
Molecular Weight551.66 g/mol
Exact Mass551.26
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(CCc2ccccc2F)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C34H34FN3O3/c35-30-8-2-1-6-23(30)9-12-26-20-29(34(39)38-17-5-7-27(38)21-37-15-3-4-16-37)28-18-24(10-13-31(28)36-26)25-11-14-32-33(19-25)41-22-40-32/h1-2,6,8,10-11,13-14,18-20,27H,3-5,7,9,12,15-17,21-22H2/t27-/m0/s1
InChIKeyBKYBXRRWFYAFIP-MHZLTWQESA-N
XLogP6.26
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727684) is [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]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-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(CCc2ccccc2F)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BKYBXRRWFYAFIP-MHZLTWQESA-N. The full InChI is InChI=1S/C34H34FN3O3/c35-30-8-2-1-6-23(30)9-12-26-20-29(34(39)38-17-5-7-27(38)21-37-15-3-4-16-37)28-18-24(10-13-31(28)36-26)25-11-14-32-33(19-25)41-22-40-32/h1-2,6,8,10-11,13-14,18-20,27H,3-5,7,9,12,15-17,21-22H2/t27-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 551.66 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).