[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate

C30H28N2O3 — CID 58727313

IUPAC[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC(COc2cccc3ccccc23)CN(C)C2=NCc3ccccc32)c1
InChIInChI=1S/C30H28N2O3/c1-21-9-7-13-23(17-21)30(33)35-25(19-32(2)29-27-15-6-4-11-24(27)18-31-29)20-34-28-16-8-12-22-10-3-5-14-26(22)28/h3-17,25H,18-20H2,1-2H3
InChIKeyJAJXUSKRQBRUBS-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.64
Rot. Bonds7

About [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate

[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate (PubChem CID 58727313) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate
PubChem CID58727313
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OC(COc2cccc3ccccc23)CN(C)C2=NCc3ccccc32)c1
InChIInChI=1S/C30H28N2O3/c1-21-9-7-13-23(17-21)30(33)35-25(19-32(2)29-27-15-6-4-11-24(27)18-31-29)20-34-28-16-8-12-22-10-3-5-14-26(22)28/h3-17,25H,18-20H2,1-2H3
InChIKeyJAJXUSKRQBRUBS-UHFFFAOYSA-N
XLogP5.64
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate (CID 58727313) is [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)OC(COc2cccc3ccccc23)CN(C)C2=NCc3ccccc32)c1.
What is the InChIKey of [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate?
The InChIKey is JAJXUSKRQBRUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-21-9-7-13-23(17-21)30(33)35-25(19-32(2)29-27-15-6-4-11-24(27)18-31-29)20-34-28-16-8-12-22-10-3-5-14-26(22)28/h3-17,25H,18-20H2,1-2H3.
What are the key properties of [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate?
[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate has a molecular weight of 464.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 58727313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).