[6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C31H34N6O3 — CID 59727281

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCCc2cnc[nH]2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C31H34N6O3/c38-31(37-13-3-4-24(37)18-36-11-1-2-12-36)26-16-30(33-10-9-23-17-32-19-34-23)35-27-7-5-21(14-25(26)27)22-6-8-28-29(15-22)40-20-39-28/h5-8,14-17,19,24H,1-4,9-13,18,20H2,(H,32,34)(H,33,35)/t24-/m0/s1
InChIKeySWYGENYBUIYSEO-DEOSSOPVSA-N
MW538.65 g/mol
LogP4.71
Rot. Bonds8

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

[6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727281) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727281
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCCc2cnc[nH]2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C31H34N6O3/c38-31(37-13-3-4-24(37)18-36-11-1-2-12-36)26-16-30(33-10-9-23-17-32-19-34-23)35-27-7-5-21(14-25(26)27)22-6-8-28-29(15-22)40-20-39-28/h5-8,14-17,19,24H,1-4,9-13,18,20H2,(H,32,34)(H,33,35)/t24-/m0/s1
InChIKeySWYGENYBUIYSEO-DEOSSOPVSA-N
XLogP4.71
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727281) is [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]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-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCCc2cnc[nH]2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SWYGENYBUIYSEO-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H34N6O3/c38-31(37-13-3-4-24(37)18-36-11-1-2-12-36)26-16-30(33-10-9-23-17-32-19-34-23)35-27-7-5-21(14-25(26)27)22-6-8-28-29(15-22)40-20-39-28/h5-8,14-17,19,24H,1-4,9-13,18,20H2,(H,32,34)(H,33,35)/t24-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 538.65 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).