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

C30H34N4O3 — CID 59727408

IUPAC[2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)cc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C30H34N4O3/c1-32(19-22-8-3-2-4-9-22)29-18-24(16-26(31-29)23-11-12-27-28(17-23)37-21-36-27)30(35)34-15-7-10-25(34)20-33-13-5-6-14-33/h2-4,8-9,11-12,16-18,25H,5-7,10,13-15,19-21H2,1H3/t25-/m0/s1
InChIKeyLAPBLZDFCGJFTL-VWLOTQADSA-N
MW498.63 g/mol
LogP4.81
Rot. Bonds7

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

[2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727408) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727408
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name[2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccccc1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)cc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C30H34N4O3/c1-32(19-22-8-3-2-4-9-22)29-18-24(16-26(31-29)23-11-12-27-28(17-23)37-21-36-27)30(35)34-15-7-10-25(34)20-33-13-5-6-14-33/h2-4,8-9,11-12,16-18,25H,5-7,10,13-15,19-21H2,1H3/t25-/m0/s1
InChIKeyLAPBLZDFCGJFTL-VWLOTQADSA-N
XLogP4.81
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727408) is [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CN(Cc1ccccc1)c1cc(C(=O)N2CCC[C@H]2CN2CCCC2)cc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LAPBLZDFCGJFTL-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-32(19-22-8-3-2-4-9-22)29-18-24(16-26(31-29)23-11-12-27-28(17-23)37-21-36-27)30(35)34-15-7-10-25(34)20-33-13-5-6-14-33/h2-4,8-9,11-12,16-18,25H,5-7,10,13-15,19-21H2,1H3/t25-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 498.63 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-4-pyridinyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).