[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

C32H28N4O4 — CID 58727265

IUPAC[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCN(CC(COc1cccc2ccccc12)OC(=O)Cn1cnc2ccccc2c1=O)C1=NCc2ccccc21
InChIInChI=1S/C32H28N4O4/c1-35(31-26-13-5-3-10-23(26)17-33-31)18-24(20-39-29-16-8-11-22-9-2-4-12-25(22)29)40-30(37)19-36-21-34-28-15-7-6-14-27(28)32(36)38/h2-16,21,24H,17-20H2,1H3
InChIKeyFGDUIYPXKSSVJJ-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.43
Rot. Bonds8

About [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate

[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 58727265) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID58727265
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC Name[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCN(CC(COc1cccc2ccccc12)OC(=O)Cn1cnc2ccccc2c1=O)C1=NCc2ccccc21
InChIInChI=1S/C32H28N4O4/c1-35(31-26-13-5-3-10-23(26)17-33-31)18-24(20-39-29-16-8-11-22-9-2-4-12-25(22)29)40-30(37)19-36-21-34-28-15-7-6-14-27(28)32(36)38/h2-16,21,24H,17-20H2,1H3
InChIKeyFGDUIYPXKSSVJJ-UHFFFAOYSA-N
XLogP4.43
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate (CID 58727265) is [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate is CN(CC(COc1cccc2ccccc12)OC(=O)Cn1cnc2ccccc2c1=O)C1=NCc2ccccc21.
What is the InChIKey of [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is FGDUIYPXKSSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-35(31-26-13-5-3-10-23(26)17-33-31)18-24(20-39-29-16-8-11-22-9-2-4-12-25(22)29)40-30(37)19-36-21-34-28-15-7-6-14-27(28)32(36)38/h2-16,21,24H,17-20H2,1H3.
What are the key properties of [1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate?
[1-[3H-isoindol-1-yl(methyl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 532.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 58727265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).