[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C34H36N4O3 — CID 59727247

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIInChI=1S/C34H36N4O3/c1-36(21-24-8-3-2-4-9-24)33-20-29(34(39)38-17-7-10-27(38)22-37-15-5-6-16-37)28-18-25(11-13-30(28)35-33)26-12-14-31-32(19-26)41-23-40-31/h2-4,8-9,11-14,18-20,27H,5-7,10,15-17,21-23H2,1H3/t27-/m0/s1
InChIKeyBAMYTWOKENUNFY-MHZLTWQESA-N
MW548.69 g/mol
LogP5.97
Rot. Bonds7

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

[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727247) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727247
Molecular FormulaC34H36N4O3
Molecular Weight548.69 g/mol
Exact Mass548.28
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIInChI=1S/C34H36N4O3/c1-36(21-24-8-3-2-4-9-24)33-20-29(34(39)38-17-7-10-27(38)22-37-15-5-6-16-37)28-18-25(11-13-30(28)35-33)26-12-14-31-32(19-26)41-23-40-31/h2-4,8-9,11-14,18-20,27H,5-7,10,15-17,21-23H2,1H3/t27-/m0/s1
InChIKeyBAMYTWOKENUNFY-MHZLTWQESA-N
XLogP5.97
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727247) is [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]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-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CN(Cc1ccccc1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BAMYTWOKENUNFY-MHZLTWQESA-N. The full InChI is InChI=1S/C34H36N4O3/c1-36(21-24-8-3-2-4-9-24)33-20-29(34(39)38-17-7-10-27(38)22-37-15-5-6-16-37)28-18-25(11-13-30(28)35-33)26-12-14-31-32(19-26)41-23-40-31/h2-4,8-9,11-14,18-20,27H,5-7,10,15-17,21-23H2,1H3/t27-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 548.69 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).