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

C33H41N5O4 — CID 59727637

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOCCN1CCN(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2)CC1
InChIInChI=1S/C33H41N5O4/c1-40-18-17-35-13-15-37(16-14-35)32-21-28(33(39)38-12-4-5-26(38)22-36-10-2-3-11-36)27-19-24(6-8-29(27)34-32)25-7-9-30-31(20-25)42-23-41-30/h6-9,19-21,26H,2-5,10-18,22-23H2,1H3/t26-/m0/s1
InChIKeyHILMEQBASPPTHX-SANMLTNESA-N
MW571.72 g/mol
LogP4.10
Rot. Bonds8

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

[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727637) has the molecular formula C33H41N5O4 and a molecular weight of 571.72 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727637
Molecular FormulaC33H41N5O4
Molecular Weight571.72 g/mol
Exact Mass571.32
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOCCN1CCN(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2)CC1
InChIInChI=1S/C33H41N5O4/c1-40-18-17-35-13-15-37(16-14-35)32-21-28(33(39)38-12-4-5-26(38)22-36-10-2-3-11-36)27-19-24(6-8-29(27)34-32)25-7-9-30-31(20-25)42-23-41-30/h6-9,19-21,26H,2-5,10-18,22-23H2,1H3/t26-/m0/s1
InChIKeyHILMEQBASPPTHX-SANMLTNESA-N
XLogP4.10
TPSA70.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727637) is [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]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-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is COCCN1CCN(c2cc(C(=O)N3CCC[C@H]3CN3CCCC3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2)CC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is HILMEQBASPPTHX-SANMLTNESA-N. The full InChI is InChI=1S/C33H41N5O4/c1-40-18-17-35-13-15-37(16-14-35)32-21-28(33(39)38-12-4-5-26(38)22-36-10-2-3-11-36)27-19-24(6-8-29(27)34-32)25-7-9-30-31(20-25)42-23-41-30/h6-9,19-21,26H,2-5,10-18,22-23H2,1H3/t26-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 571.72 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).